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

C27H28ClFN6OS — CID 168885600

IUPAC5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CCCN1c1cc2c(cn1)nc(-c1ccccc1F)n2[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)C1
InChIInChI=1S/C27H28ClFN6OS/c1-16-6-5-11-34(16)24-13-22-21(14-30-24)33-25(19-9-2-3-10-20(19)29)35(22)18-8-4-7-17(12-18)32-26(36)27-31-15-23(28)37-27/h2-3,9-10,13-18H,4-8,11-12H2,1H3,(H,32,36)/t16-,17+,18-/m1/s1
InChIKeyHJHUEFCBBIKDRQ-FGTMMUONSA-N
MW539.08 g/mol
LogP6.25
Rot. Bonds5

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

5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide (PubChem CID 168885600) has the molecular formula C27H28ClFN6OS and a molecular weight of 539.08 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
PubChem CID168885600
Molecular FormulaC27H28ClFN6OS
Molecular Weight539.08 g/mol
Exact Mass538.17
IUPAC Name5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide
SMILESC[C@@H]1CCCN1c1cc2c(cn1)nc(-c1ccccc1F)n2[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)C1
InChIInChI=1S/C27H28ClFN6OS/c1-16-6-5-11-34(16)24-13-22-21(14-30-24)33-25(19-9-2-3-10-20(19)29)35(22)18-8-4-7-17(12-18)32-26(36)27-31-15-23(28)37-27/h2-3,9-10,13-18H,4-8,11-12H2,1H3,(H,32,36)/t16-,17+,18-/m1/s1
InChIKeyHJHUEFCBBIKDRQ-FGTMMUONSA-N
XLogP6.25
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide (CID 168885600) is 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]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-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide is C[C@@H]1CCCN1c1cc2c(cn1)nc(-c1ccccc1F)n2[C@@H]1CCC[C@H](NC(=O)c2ncc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
The InChIKey is HJHUEFCBBIKDRQ-FGTMMUONSA-N. The full InChI is InChI=1S/C27H28ClFN6OS/c1-16-6-5-11-34(16)24-13-22-21(14-30-24)33-25(19-9-2-3-10-20(19)29)35(22)18-8-4-7-17(12-18)32-26(36)27-31-15-23(28)37-27/h2-3,9-10,13-18H,4-8,11-12H2,1H3,(H,32,36)/t16-,17+,18-/m1/s1.
What are the key properties of 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide?
5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide has a molecular weight of 539.08 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-[(2R)-2-methylpyrrolidin-1-yl]imidazo[4,5-c]pyridin-1-yl]cyclohexyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168885600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).