cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C33H34F4N4O3 — CID 90410588

IUPACcis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4c(F)cc(N5CCC(F)CC5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C33H34F4N4O3/c1-19-12-28(37)30(38-16-19)18-44-22-6-7-29-31(15-22)41(32(39-29)23-4-2-3-5-24(23)33(42)43)17-25-26(35)13-21(14-27(25)36)40-10-8-20(34)9-11-40/h6-7,12-16,20,23-24H,2-5,8-11,17-18H2,1H3,(H,42,43)/t23-,24+/m1/s1
InChIKeyUUKVKWGDPDQSCO-RPWUZVMVSA-N
MW610.65 g/mol
LogP7.08
Rot. Bonds8

About cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410588) has the molecular formula C33H34F4N4O3 and a molecular weight of 610.65 g/mol. Its IUPAC name is cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90410588
Molecular FormulaC33H34F4N4O3
Molecular Weight610.65 g/mol
Exact Mass610.26
IUPAC Namecis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4c(F)cc(N5CCC(F)CC5)cc4F)c3c2)c(F)c1
InChIInChI=1S/C33H34F4N4O3/c1-19-12-28(37)30(38-16-19)18-44-22-6-7-29-31(15-22)41(32(39-29)23-4-2-3-5-24(23)33(42)43)17-25-26(35)13-21(14-27(25)36)40-10-8-20(34)9-11-40/h6-7,12-16,20,23-24H,2-5,8-11,17-18H2,1H3,(H,42,43)/t23-,24+/m1/s1
InChIKeyUUKVKWGDPDQSCO-RPWUZVMVSA-N
XLogP7.08
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.65
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410588) is cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cnc(COc2ccc3nc([C@@H]4CCCC[C@@H]4C(=O)O)n(Cc4c(F)cc(N5CCC(F)CC5)cc4F)c3c2)c(F)c1.
What is the InChIKey of cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is UUKVKWGDPDQSCO-RPWUZVMVSA-N. The full InChI is InChI=1S/C33H34F4N4O3/c1-19-12-28(37)30(38-16-19)18-44-22-6-7-29-31(15-22)41(32(39-29)23-4-2-3-5-24(23)33(42)43)17-25-26(35)13-21(14-27(25)36)40-10-8-20(34)9-11-40/h6-7,12-16,20,23-24H,2-5,8-11,17-18H2,1H3,(H,42,43)/t23-,24+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 610.65 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[1-[[2,6-difluoro-4-(4-fluoropiperidin-1-yl)phenyl]methyl]-6-[(3-fluoro-5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).