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

C26H23ClFN7O2S — CID 168885341

IUPAC5-chloro-N-[(1S,3R)-3-[2-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILESCOc1cccc(F)c1-c1nc2cnc(-c3ncn[nH]3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C26H23ClFN7O2S/c1-37-20-7-3-6-16(28)23(20)25-33-18-12-29-17(24-30-13-31-34-24)11-19(18)35(25)15-5-2-4-14(10-15)32-26(36)21-8-9-22(27)38-21/h3,6-9,11-15H,2,4-5,10H2,1H3,(H,32,36)(H,30,31,34)/t14-,15+/m0/s1
InChIKeyDBNHEJPEHYYXAX-LSDHHAIUSA-N
MW552.04 g/mol
LogP5.66
Rot. Bonds6

About 5-chloro-N-[(1S,3R)-3-[2-(2-fluoro-6-methoxyphenyl)-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-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (PubChem CID 168885341) has the molecular formula C26H23ClFN7O2S and a molecular weight of 552.04 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3R)-3-[2-(2-fluoro-6-methoxyphenyl)-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-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
PubChem CID168885341
Molecular FormulaC26H23ClFN7O2S
Molecular Weight552.04 g/mol
Exact Mass551.13
IUPAC Name5-chloro-N-[(1S,3R)-3-[2-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide
SMILESCOc1cccc(F)c1-c1nc2cnc(-c3ncn[nH]3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)s2)C1
InChIInChI=1S/C26H23ClFN7O2S/c1-37-20-7-3-6-16(28)23(20)25-33-18-12-29-17(24-30-13-31-34-24)11-19(18)35(25)15-5-2-4-14(10-15)32-26(36)21-8-9-22(27)38-21/h3,6-9,11-15H,2,4-5,10H2,1H3,(H,32,36)(H,30,31,34)/t14-,15+/m0/s1
InChIKeyDBNHEJPEHYYXAX-LSDHHAIUSA-N
XLogP5.66
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-chloro-N-[(1S,3R)-3-[2-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,3R)-3-[2-(2-fluoro-6-methoxyphenyl)-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-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide (CID 168885341) is 5-chloro-N-[(1S,3R)-3-[2-(2-fluoro-6-methoxyphenyl)-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-(2-fluoro-6-methoxyphenyl)-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-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is COc1cccc(F)c1-c1nc2cnc(-c3ncn[nH]3)cc2n1[C@@H]1CCC[C@H](NC(=O)c2ccc(Cl)s2)C1.
What is the InChIKey of 5-chloro-N-[(1S,3R)-3-[2-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide?
The InChIKey is DBNHEJPEHYYXAX-LSDHHAIUSA-N. The full InChI is InChI=1S/C26H23ClFN7O2S/c1-37-20-7-3-6-16(28)23(20)25-33-18-12-29-17(24-30-13-31-34-24)11-19(18)35(25)15-5-2-4-14(10-15)32-26(36)21-8-9-22(27)38-21/h3,6-9,11-15H,2,4-5,10H2,1H3,(H,32,36)(H,30,31,34)/t14-,15+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,3R)-3-[2-(2-fluoro-6-methoxyphenyl)-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-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 552.04 g/mol, XLogP of 5.66, 6 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-(2-fluoro-6-methoxyphenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 168885341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).