6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid

C26H22ClF2N5O3 — CID 90754272

IUPAC6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cn1)C1(n2c(-c3ccc(Cl)nc3)nc3cc(F)c(F)cc32)CCCCC1
InChIInChI=1S/C26H22ClF2N5O3/c1-15(35)33(23-8-6-17(14-31-23)25(36)37)26(9-3-2-4-10-26)34-21-12-19(29)18(28)11-20(21)32-24(34)16-5-7-22(27)30-13-16/h5-8,11-14H,2-4,9-10H2,1H3,(H,36,37)
InChIKeyCBWABYXLBBDOST-UHFFFAOYSA-N
MW525.94 g/mol
LogP5.79
Rot. Bonds5

About 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid

6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid (PubChem CID 90754272) has the molecular formula C26H22ClF2N5O3 and a molecular weight of 525.94 g/mol. Its IUPAC name is 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid
PubChem CID90754272
Molecular FormulaC26H22ClF2N5O3
Molecular Weight525.94 g/mol
Exact Mass525.14
IUPAC Name6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid
SMILESCC(=O)N(c1ccc(C(=O)O)cn1)C1(n2c(-c3ccc(Cl)nc3)nc3cc(F)c(F)cc32)CCCCC1
InChIInChI=1S/C26H22ClF2N5O3/c1-15(35)33(23-8-6-17(14-31-23)25(36)37)26(9-3-2-4-10-26)34-21-12-19(29)18(28)11-20(21)32-24(34)16-5-7-22(27)30-13-16/h5-8,11-14H,2-4,9-10H2,1H3,(H,36,37)
InChIKeyCBWABYXLBBDOST-UHFFFAOYSA-N
XLogP5.79
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.94
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(R)-5-chloro-6-(3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)nicotinic acid
CID 11649876
6-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-nicotinic acid
CID 44198732
2-[4-(2-Ethyl-5,7-dimethyl-imidazo[4,5-b]pyridin-3-ylmethyl)-phenyl]-nicotinic acid
CID 44320733
Methyl 2-(4-chlorophenyl)-3-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 51359798
Methyl 3-[(3-chlorophenyl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxylate
CID 53299398
Methyl 2-(3-chlorophenyl)-3-[(3-fluorophenyl)methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 53299517
rac-5-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)picolinic acid
CID 53322282
4-(3-Chloroanilino)pyrrolo[1,2-a]quinoxaline-2-carboxylic acid
CID 71741168
6-[[2-(3,4-difluorophenyl)-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxylic acid
CID 145965086
US9650358, Example 320
CID 90413037
6-(1H-1,3-benzodiazol-1-yl)pyridine-3-carboxylic acid
CID 4316440
Benzo[4,5]imidazo[1,2-a]pyridine-4-carboxylic acid
CID 69738531

Frequently Asked Questions

What is the IUPAC name of 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid (CID 90754272) is 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid is CC(=O)N(c1ccc(C(=O)O)cn1)C1(n2c(-c3ccc(Cl)nc3)nc3cc(F)c(F)cc32)CCCCC1.
What is the InChIKey of 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid?
The InChIKey is CBWABYXLBBDOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N5O3/c1-15(35)33(23-8-6-17(14-31-23)25(36)37)26(9-3-2-4-10-26)34-21-12-19(29)18(28)11-20(21)32-24(34)16-5-7-22(27)30-13-16/h5-8,11-14H,2-4,9-10H2,1H3,(H,36,37).
What are the key properties of 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid?
6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid has a molecular weight of 525.94 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[acetyl-[1-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]cyclohexyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 90754272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).