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

C29H25ClFN5OS — CID 168885603

IUPAC5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NCC1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ccccc4)cc32)C1)c1ncc(Cl)s1
InChIInChI=1S/C29H25ClFN5OS/c30-26-17-34-29(38-26)28(37)33-15-18-7-6-10-20(13-18)36-25-14-23(19-8-2-1-3-9-19)32-16-24(25)35-27(36)21-11-4-5-12-22(21)31/h1-5,8-9,11-12,14,16-18,20H,6-7,10,13,15H2,(H,33,37)/t18?,20-/m1/s1
InChIKeyXAEOICWIAJKDMX-ROPPNANJSA-N
MW546.07 g/mol
LogP7.18
Rot. Bonds6

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

5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide (PubChem CID 168885603) has the molecular formula C29H25ClFN5OS and a molecular weight of 546.07 g/mol. Its IUPAC name is 5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide
PubChem CID168885603
Molecular FormulaC29H25ClFN5OS
Molecular Weight546.07 g/mol
Exact Mass545.15
IUPAC Name5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide
SMILESO=C(NCC1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ccccc4)cc32)C1)c1ncc(Cl)s1
InChIInChI=1S/C29H25ClFN5OS/c30-26-17-34-29(38-26)28(37)33-15-18-7-6-10-20(13-18)36-25-14-23(19-8-2-1-3-9-19)32-16-24(25)35-27(36)21-11-4-5-12-22(21)31/h1-5,8-9,11-12,14,16-18,20H,6-7,10,13,15H2,(H,33,37)/t18?,20-/m1/s1
InChIKeyXAEOICWIAJKDMX-ROPPNANJSA-N
XLogP7.18
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide (CID 168885603) is 5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide is O=C(NCC1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ccccc4)cc32)C1)c1ncc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide?
The InChIKey is XAEOICWIAJKDMX-ROPPNANJSA-N. The full InChI is InChI=1S/C29H25ClFN5OS/c30-26-17-34-29(38-26)28(37)33-15-18-7-6-10-20(13-18)36-25-14-23(19-8-2-1-3-9-19)32-16-24(25)35-27(36)21-11-4-5-12-22(21)31/h1-5,8-9,11-12,14,16-18,20H,6-7,10,13,15H2,(H,33,37)/t18?,20-/m1/s1.
What are the key properties of 5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide?
5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide has a molecular weight of 546.07 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(3R)-3-[2-(2-fluorophenyl)-6-phenylimidazo[4,5-c]pyridin-1-yl]cyclohexyl]methyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 168885603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).