cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C32H33F3N4O3 — CID 90410143

IUPACcis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(F)(F)C5)cc4F)c3c2)nc1
InChIInChI=1S/C32H33F3N4O3/c1-20-6-8-22(36-16-20)18-42-24-10-11-28-29(15-24)39(30(37-28)25-4-2-3-5-26(25)31(40)41)17-21-7-9-23(14-27(21)33)38-13-12-32(34,35)19-38/h6-11,14-16,25-26H,2-5,12-13,17-19H2,1H3,(H,40,41)/t25-,26+/m0/s1
InChIKeyZCMBZQXXPWWPQY-IZZNHLLZSA-N
MW578.64 g/mol
LogP6.71
Rot. Bonds8

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

cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410143) has the molecular formula C32H33F3N4O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90410143
Molecular FormulaC32H33F3N4O3
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC Namecis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(F)(F)C5)cc4F)c3c2)nc1
InChIInChI=1S/C32H33F3N4O3/c1-20-6-8-22(36-16-20)18-42-24-10-11-28-29(15-24)39(30(37-28)25-4-2-3-5-26(25)31(40)41)17-21-7-9-23(14-27(21)33)38-13-12-32(34,35)19-38/h6-11,14-16,25-26H,2-5,12-13,17-19H2,1H3,(H,40,41)/t25-,26+/m0/s1
InChIKeyZCMBZQXXPWWPQY-IZZNHLLZSA-N
XLogP6.71
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410143) is cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc([C@H]4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCC(F)(F)C5)cc4F)c3c2)nc1.
What is the InChIKey of cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZCMBZQXXPWWPQY-IZZNHLLZSA-N. The full InChI is InChI=1S/C32H33F3N4O3/c1-20-6-8-22(36-16-20)18-42-24-10-11-28-29(15-24)39(30(37-28)25-4-2-3-5-26(25)31(40)41)17-21-7-9-23(14-27(21)33)38-13-12-32(34,35)19-38/h6-11,14-16,25-26H,2-5,12-13,17-19H2,1H3,(H,40,41)/t25-,26+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 578.64 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[1-[[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).