Asolution Pharmaceuticals Pvt Ltd | 2050038-81-6 | Related Intermediates | Manufacturers & Suppliers

2050038-81-6

Chemistry, 1 End Use API, 28 Related Intermediates

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Also known as: 2050038-81-6, 1-pyrrolidinecarboxylic acid, 3-[2-[(ethoxycarbonyl)[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethyl-, phenylmethyl ester, (3r,4s)-, Abt-494 intermediate, Schembl18767291, Dtxsid101099463, Amy25492

Molecular Formula

C₃₂H₃₅N₅O₇S

Molecular Weight

633.7 g/mol

InChI Key

ITDMYESIPHGZCQ-RSXGOPAZSA-N

1 2D Structure

2050038-81-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (3R,4S)-3-[2-[ethoxycarbonyl-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethylpyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C32H35N5O7S/c1-4-24-18-35(31(39)44-21-23-9-7-6-8-10-23)19-26(24)28(38)20-36(32(40)43-5-2)29-17-33-30-27(34-29)15-16-37(30)45(41,42)25-13-11-22(3)12-14-25/h6-17,24,26H,4-5,18-21H2,1-3H3/t24-,26+/m1/s1

2.1.3 InChI Key

ITDMYESIPHGZCQ-RSXGOPAZSA-N

2.1.4 Canonical SMILES

CCC1CN(CC1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OCC)C(=O)OCC5=CC=CC=C5

2.1.5 Isomeric SMILES

CC[C@@H]1CN(C[C@@H]1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OCC)C(=O)OCC5=CC=CC=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2050038-81-6

2. 1-pyrrolidinecarboxylic Acid, 3-[2-[(ethoxycarbonyl)[5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethyl-, Phenylmethyl Ester, (3r,4s)-

3. Abt-494 Intermediate

4. Schembl18767291

5. Dtxsid101099463

6. Amy25492

7. (3r,4s)-benzyl 3-(2-((ethoxycarbonyl)(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

8. (3r,4s)-benzyl3-(2-((ethoxycarbonyl)(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

2.3 Create Date

2017-08-04

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₅N₅O₇S
Molecular Weight	633.7 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	149
Heavy Atom Count	45
Formal Charge	0
Complexity	1140
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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ASolution Pharmaceuticals

ASolution Pharmaceuticals: Your Partner for cGMP Development & Manufacturing Services – Supplying APIs, FDFs, and Specialty Molecules.

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CAS Number

5034-06-0

End Use API

Upadacitinib

About the Company

Since 2010, our dedication to our clientele has been unwavering in addressing pharmaceutical hurdles, reg...

Since 2010, our dedication to our clientele has been unwavering in addressing pharmaceutical hurdles, regardless of scale. We prioritize integrity, responsiveness, and punctuality, embedding our values into every endeavor. Our aim is to cultivate mutually beneficial relationships with customers, suppliers, and ourselves, fostering sustainable growth. Empowered by visionary leadership and a quality-driven team, ASolution is steadfast in providing innovative solutions to challenges such as Process Development, Optimization, Drug Product and Substance Manufacturing, and more.