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Also known as: 877399-51-4, Tert-butyl 4-[4-[6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate, C26h30cl2fn5o3, Schembl1902039, Dtxsid70678513, Amy11137
Molecular Formula
C26H30Cl2FN5O3
Molecular Weight
550.4  g/mol
InChI Key
QDGJKKNXEBCNJI-OAHLLOKOSA-N

CAS 877399-51-4
1 2D Structure

CAS 877399-51-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
2.1.2 InChI
InChI=1S/C26H30Cl2FN5O3/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31)/t15-/m1/s1
2.1.3 InChI Key
QDGJKKNXEBCNJI-OAHLLOKOSA-N
2.1.4 Canonical SMILES
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)N
2.1.5 Isomeric SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 877399-51-4

2. Tert-butyl 4-[4-[6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate

3. C26h30cl2fn5o3

4. Schembl1902039

5. Dtxsid70678513

6. Amy11137

7. Cs-m0269

8. Mfcd18207062

9. Zinc97950111

10. Akos022174972

11. Ds-7500

12. Ac-27052

13. Tert-butyl 4-(4-(6-amino-5-((r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1h-pyrazol-1-yl)piperidine-1-carboxylate

14. F30002

15. (r)-tert-butyl4-(4-(6-amino-5-(1-(2,6-dichloro-3-fluorophenyl)ethoxy)pyridin-3-yl)-1h-pyrazol-1-yl)piperidine-1-carboxylate

16. 4-(4-{6-amino-5-[(r)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-pyridin-3 -yl}-pyrazol-1-yl)-piperidine-1-carboxylic Acid Tert-butyl Ester

17. 4-(4-{6-amino-5-[(r)-1-(2,6-dichloro-3-fluoro-phenyl)-ethoxy]-pyridin-3-yl}-pyrazol-1-yl)-piperidine-1-carboxylic Acid Tert-butyl Ester

18. Tert-butyl 4-(4-{6-amino-5-[(1r)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl}-1h-pyrazol-1-yl)piperidine-1-carboxylate

2.3 Create Date
2010-11-29
3 Chemical and Physical Properties
Molecular Weight 550.4 g/mol
Molecular Formula C26H30Cl2FN5O3
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass549.1709734 g/mol
Monoisotopic Mass549.1709734 g/mol
Topological Polar Surface Area95.5 Ų
Heavy Atom Count37
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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