Hangzhou Deli Chemical

CAS 401566-80-1

Chemistry, 1 End Use API, 23 Related Intermediates

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Also known as: 401566-80-1, Tert-butyl (2s,4s)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate, (2s,4s)-4-(4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl)-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic acid tert-butyl ester, Schembl1335569, Bra56680, Cs-m1875

Molecular Formula

C₂₇H₃₈N₆O₃S

Molecular Weight

526.7 g/mol

InChI Key

PMBLBXYTGVIKEP-GOTSBHOMSA-N

1 2D Structure

CAS 401566-80-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C27H38N6O3S/c1-20-16-24(33(28-20)21-8-6-5-7-9-21)30-12-10-29(11-13-30)22-17-23(25(34)31-14-15-37-19-31)32(18-22)26(35)36-27(2,3)4/h5-9,16,22-23H,10-15,17-19H2,1-4H3/t22-,23-/m0/s1

2.1.3 InChI Key

PMBLBXYTGVIKEP-GOTSBHOMSA-N

2.1.4 Canonical SMILES

CC1=NN(C(=C1)N2CCN(CC2)C3CC(N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5

2.1.5 Isomeric SMILES

CC1=NN(C(=C1)N2CCN(CC2)[C@H]3C[C@H](N(C3)C(=O)OC(C)(C)C)C(=O)N4CCSC4)C5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 401566-80-1

2. Tert-butyl (2s,4s)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate

3. (2s,4s)-4-(4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl)-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylic Acid Tert-butyl Ester

4. Schembl1335569

5. Bra56680

6. Cs-m1875

7. Akos037650174

8. Cs-14399

9. C12365

10. (2s,4s)-4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-1-pyrrolidinecarboxylicacidtert-butylester

11. (2s,4s)-4-[4-(3-methyl-1-phenyl-1h-pyrazole-5-yl)piperazine-1-yl]-2-(thiazolidine-3-ylcarbonyl)pyrrolidine-1-carboxylic Acid Tert-butyl Ester

12. 1-pyrrolidinecarboxylic Acid,4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)-1-piperazinyl]-2-(3-thiazolidinylcarbonyl)-,1,1-dimethylethyl Ester,(2s,4s)-

13. 3-{(2s,4s)-1-(1,1-dimethylethyloxycarbonyl)-4-[4-(3-methyl-1-phenyl-1h-pyrazol-5-yl)piperazin-1-yl]pyrrolidin-2-ylcarbonyl}thiazolidine

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₈N₆O₃S
Molecular Weight	526.7 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	526.27261027 g/mol
Monoisotopic Mass	526.27261027 g/mol
Topological Polar Surface Area	99.4 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	811
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

401564-36-1

End Use API

Teneligliptin Hydrobromide

About the Company

Founded in 2005, Hangzhou Deli Chemical Co., Ltd. is a specialized manufacturing factory of APIs, pharmac...

Founded in 2005, Hangzhou Deli Chemical Co., Ltd. is a specialized manufacturing factory of APIs, pharmaceutical intermediates and other chemicals, with production bases in Huzhou, Yuhang and Jiande. Our first factory is located in Tangxi Industrial Park of Yuhang District in Hangzhou city, with over 110,000 sqm of lands. There are independent R&D team and well-trained workforces in our company. Well-known for complete production equipments, advanced production methods and a full suite of inspection facilities, we develop, design and produce independently. In collaboration with laboratories of Zhejiang University

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