5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide

C25H30ClN7OS — CID 168885811

IUPAC5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)Cc1nc2cnc(N3CCC[C@@H]3C#N)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)C1
InChIInChI=1S/C25H30ClN7OS/c1-15(2)9-23-31-19-13-28-22(32-8-4-7-18(32)12-27)11-20(19)33(23)17-6-3-5-16(10-17)30-24(34)25-29-14-21(26)35-25/h11,13-18H,3-10H2,1-2H3,(H,30,34)/t16-,17+,18+/m0/s1
InChIKeyLGUNOJKFVWDODT-RCCFBDPRSA-N
MW512.08 g/mol
LogP5.15
Rot. Bonds6

About 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide

5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide (PubChem CID 168885811) has the molecular formula C25H30ClN7OS and a molecular weight of 512.08 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
PubChem CID168885811
Molecular FormulaC25H30ClN7OS
Molecular Weight512.08 g/mol
Exact Mass511.19
IUPAC Name5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
SMILESCC(C)Cc1nc2cnc(N3CCC[C@@H]3C#N)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)C1
InChIInChI=1S/C25H30ClN7OS/c1-15(2)9-23-31-19-13-28-22(32-8-4-7-18(32)12-27)11-20(19)33(23)17-6-3-5-16(10-17)30-24(34)25-29-14-21(26)35-25/h11,13-18H,3-10H2,1-2H3,(H,30,34)/t16-,17+,18+/m0/s1
InChIKeyLGUNOJKFVWDODT-RCCFBDPRSA-N
XLogP5.15
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide (CID 168885811) is 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide is CC(C)Cc1nc2cnc(N3CCC[C@@H]3C#N)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
The InChIKey is LGUNOJKFVWDODT-RCCFBDPRSA-N. The full InChI is InChI=1S/C25H30ClN7OS/c1-15(2)9-23-31-19-13-28-22(32-8-4-7-18(32)12-27)11-20(19)33(23)17-6-3-5-16(10-17)30-24(34)25-29-14-21(26)35-25/h11,13-18H,3-10H2,1-2H3,(H,30,34)/t16-,17+,18+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide has a molecular weight of 512.08 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,3R)-3-[6-[(2R)-2-cyanopyrrolidin-1-yl]-2-(2-methylpropyl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168885811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).