3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid

C27H22Cl2F2N4O3 — CID 126962446

IUPAC3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)nc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIInChI=1S/C27H22Cl2F2N4O3/c28-17-10-15(27(37)38)6-8-20(17)34-26(36)24(14-4-2-1-3-5-14)35-22-12-19(31)18(30)11-21(22)33-25(35)16-7-9-23(29)32-13-16/h6-14,24H,1-5H2,(H,34,36)(H,37,38)/t24-/m0/s1
InChIKeyJDCLEPPEWNBOHH-DEOSSOPVSA-N
MW559.40 g/mol
LogP7.14
Rot. Bonds6

About 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid

3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid (PubChem CID 126962446) has the molecular formula C27H22Cl2F2N4O3 and a molecular weight of 559.40 g/mol. Its IUPAC name is 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
PubChem CID126962446
Molecular FormulaC27H22Cl2F2N4O3
Molecular Weight559.40 g/mol
Exact Mass558.10
IUPAC Name3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)nc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIInChI=1S/C27H22Cl2F2N4O3/c28-17-10-15(27(37)38)6-8-20(17)34-26(36)24(14-4-2-1-3-5-14)35-22-12-19(31)18(30)11-21(22)33-25(35)16-7-9-23(29)32-13-16/h6-14,24H,1-5H2,(H,34,36)(H,37,38)/t24-/m0/s1
InChIKeyJDCLEPPEWNBOHH-DEOSSOPVSA-N
XLogP7.14
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.40
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Fluorobenzoic Acid
CID 49837869
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3-Methylbenzoic Acid
CID 49837867
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)benzoic Acid
CID 49837870
4-({(2s)-2-[2-(4-Chlorophenyl)-5,6-Difluoro-1h-Benzimidazol-1-Yl]-2-Cyclohexylacetyl}amino)-3,5-Difluorobenzoic Acid
CID 49837871
(S)-3-chloro-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)benzoic acid
CID 53319654
6-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-nicotinic acid
CID 44198732
rac-2-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)benzoic acid
CID 53323640
(S)-4-(2-(2-(4-chlorophenyl)-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)-3-(trifluoromethyl)benzoic acid
CID 53324265
US10717742, Example Ib-152
CID 129028677
US10717742, Example Ib-160
CID 129028802
(S)-4-(2-(2-(4-chlorophenyl)-5,6-difluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)-3-(trifluoromethyl)benzoic acid
CID 53320953
(S)-4-(2-(2-(4-chlorophenyl)-5-fluoro-1H-benzo[d]imidazol-1-yl)-2-cyclohexylacetamido)-3-fluorobenzoic acid
CID 53324921

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The IUPAC name of 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid (CID 126962446) is 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)nc3)nc3cc(F)c(F)cc32)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
The InChIKey is JDCLEPPEWNBOHH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H22Cl2F2N4O3/c28-17-10-15(27(37)38)6-8-20(17)34-26(36)24(14-4-2-1-3-5-14)35-22-12-19(31)18(30)11-21(22)33-25(35)16-7-9-23(29)32-13-16/h6-14,24H,1-5H2,(H,34,36)(H,37,38)/t24-/m0/s1.
What are the key properties of 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid?
3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid has a molecular weight of 559.40 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(2S)-2-[2-(6-chloro-3-pyridinyl)-5,6-difluorobenzimidazol-1-yl]-2-cyclohexylacetyl]amino]benzoic acid is sourced from PubChem (CID 126962446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).