5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide

C26H20ClFN8OS — CID 168885449

IUPAC5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILESN#Cc1ccc(F)c(-c2nc3cnc(-c4ncn[nH]4)cc3n2[C@@H]2CCC[C@H](NC(=O)c3ccc(Cl)s3)C2)c1
InChIInChI=1S/C26H20ClFN8OS/c27-23-7-6-22(38-23)26(37)33-15-2-1-3-16(9-15)36-21-10-19(24-31-13-32-35-24)30-12-20(21)34-25(36)17-8-14(11-29)4-5-18(17)28/h4-8,10,12-13,15-16H,1-3,9H2,(H,33,37)(H,31,32,35)/t15-,16+/m0/s1
InChIKeyFAKGUNOKHQLVBA-JKSUJKDBSA-N
MW547.02 g/mol
LogP5.52
Rot. Bonds5

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

5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (PubChem CID 168885449) has the molecular formula C26H20ClFN8OS and a molecular weight of 547.02 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
PubChem CID168885449
Molecular FormulaC26H20ClFN8OS
Molecular Weight547.02 g/mol
Exact Mass546.12
IUPAC Name5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILESN#Cc1ccc(F)c(-c2nc3cnc(-c4ncn[nH]4)cc3n2[C@@H]2CCC[C@H](NC(=O)c3ccc(Cl)s3)C2)c1
InChIInChI=1S/C26H20ClFN8OS/c27-23-7-6-22(38-23)26(37)33-15-2-1-3-16(9-15)36-21-10-19(24-31-13-32-35-24)30-12-20(21)34-25(36)17-8-14(11-29)4-5-18(17)28/h4-8,10,12-13,15-16H,1-3,9H2,(H,33,37)(H,31,32,35)/t15-,16+/m0/s1
InChIKeyFAKGUNOKHQLVBA-JKSUJKDBSA-N
XLogP5.52
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.02
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (CID 168885449) is 5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is N#Cc1ccc(F)c(-c2nc3cnc(-c4ncn[nH]4)cc3n2[C@@H]2CCC[C@H](NC(=O)c3ccc(Cl)s3)C2)c1.
What is the InChIKey of 5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The InChIKey is FAKGUNOKHQLVBA-JKSUJKDBSA-N. The full InChI is InChI=1S/C26H20ClFN8OS/c27-23-7-6-22(38-23)26(37)33-15-2-1-3-16(9-15)36-21-10-19(24-31-13-32-35-24)30-12-20(21)34-25(36)17-8-14(11-29)4-5-18(17)28/h4-8,10,12-13,15-16H,1-3,9H2,(H,33,37)(H,31,32,35)/t15-,16+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 547.02 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,3R)-3-[2-(5-cyano-2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 168885449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).