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

C26H22ClFN8O — CID 172601719

IUPAC5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1)c1ccc(Cl)cn1
InChIInChI=1S/C26H22ClFN8O/c27-15-8-9-20(29-12-15)26(37)33-16-4-3-5-17(10-16)36-23-11-21(24-31-14-32-35-24)30-13-22(23)34-25(36)18-6-1-2-7-19(18)28/h1-2,6-9,11-14,16-17H,3-5,10H2,(H,33,37)(H,31,32,35)/t16-,17+/m0/s1
InChIKeyBTNRURLPWBBYQB-DLBZAZTESA-N
MW516.97 g/mol
LogP4.98
Rot. Bonds5

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

5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide (PubChem CID 172601719) has the molecular formula C26H22ClFN8O and a molecular weight of 516.97 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide
PubChem CID172601719
Molecular FormulaC26H22ClFN8O
Molecular Weight516.97 g/mol
Exact Mass516.16
IUPAC Name5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide
SMILESO=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1)c1ccc(Cl)cn1
InChIInChI=1S/C26H22ClFN8O/c27-15-8-9-20(29-12-15)26(37)33-16-4-3-5-17(10-16)36-23-11-21(24-31-14-32-35-24)30-13-22(23)34-25(36)18-6-1-2-7-19(18)28/h1-2,6-9,11-14,16-17H,3-5,10H2,(H,33,37)(H,31,32,35)/t16-,17+/m0/s1
InChIKeyBTNRURLPWBBYQB-DLBZAZTESA-N
XLogP4.98
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 54.98
H-Bond Donors ≤ 52
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-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide (CID 172601719) is 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide is O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccc3F)nc3cnc(-c4ncn[nH]4)cc32)C1)c1ccc(Cl)cn1.
What is the InChIKey of 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is BTNRURLPWBBYQB-DLBZAZTESA-N. The full InChI is InChI=1S/C26H22ClFN8O/c27-15-8-9-20(29-12-15)26(37)33-16-4-3-5-17(10-16)36-23-11-21(24-31-14-32-35-24)30-13-22(23)34-25(36)18-6-1-2-7-19(18)28/h1-2,6-9,11-14,16-17H,3-5,10H2,(H,33,37)(H,31,32,35)/t16-,17+/m0/s1.
What are the key properties of 5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide?
5-chloro-N-[(1S,3R)-3-[2-(2-fluorophenyl)-6-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 516.97 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 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-(1H-1,2,4-triazol-5-yl)imidazo[4,5-c]pyridin-1-yl]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 172601719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).