5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid

C27H23ClF2N4O3 — CID 53322282

IUPAC5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cn1
InChIInChI=1S/C27H23ClF2N4O3/c28-17-8-6-16(7-9-17)25-33-22-12-19(29)20(30)13-23(22)34(25)24(15-4-2-1-3-5-15)26(35)32-18-10-11-21(27(36)37)31-14-18/h6-15,24H,1-5H2,(H,32,35)(H,36,37)
InChIKeyLGMOXBHLKIQFGI-UHFFFAOYSA-N
MW524.96 g/mol
LogP6.49
Rot. Bonds6

About 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid

5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid (PubChem CID 53322282) has the molecular formula C27H23ClF2N4O3 and a molecular weight of 524.96 g/mol. Its IUPAC name is 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid
PubChem CID53322282
Molecular FormulaC27H23ClF2N4O3
Molecular Weight524.96 g/mol
Exact Mass524.14
IUPAC Name5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cn1
InChIInChI=1S/C27H23ClF2N4O3/c28-17-8-6-16(7-9-17)25-33-22-12-19(29)20(30)13-23(22)34(25)24(15-4-2-1-3-5-15)26(35)32-18-10-11-21(27(36)37)31-14-18/h6-15,24H,1-5H2,(H,32,35)(H,36,37)
InChIKeyLGMOXBHLKIQFGI-UHFFFAOYSA-N
XLogP6.49
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid (CID 53322282) is 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid is O=C(O)c1ccc(NC(=O)C(C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)cn1.
What is the InChIKey of 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid?
The InChIKey is LGMOXBHLKIQFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N4O3/c28-17-8-6-16(7-9-17)25-33-22-12-19(29)20(30)13-23(22)34(25)24(15-4-2-1-3-5-15)26(35)32-18-10-11-21(27(36)37)31-14-18/h6-15,24H,1-5H2,(H,32,35)(H,36,37).
What are the key properties of 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid?
5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid has a molecular weight of 524.96 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[2-(4-chlorophenyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 53322282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).