1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

C37H35FN4O3 — CID 142198385

IUPAC1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESC=C1CCCN1c1ccc(-c2ccccc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)n1
InChIInChI=1S/C37H35FN4O3/c1-24-9-8-20-41(24)35-19-17-29(25-10-4-2-5-11-25)33(39-35)23-45-28-15-16-30(31(38)22-28)36-40-32-21-26(37(43)44)14-18-34(32)42(36)27-12-6-3-7-13-27/h2,4-5,10-11,14-19,21-22,27H,1,3,6-9,12-13,20,23H2,(H,43,44)
InChIKeyCGTJTOYAFVJHCD-UHFFFAOYSA-N
MW602.71 g/mol
LogP8.80
Rot. Bonds8

About 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 142198385) has the molecular formula C37H35FN4O3 and a molecular weight of 602.71 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
PubChem CID142198385
Molecular FormulaC37H35FN4O3
Molecular Weight602.71 g/mol
Exact Mass602.27
IUPAC Name1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid
SMILESC=C1CCCN1c1ccc(-c2ccccc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)n1
InChIInChI=1S/C37H35FN4O3/c1-24-9-8-20-41(24)35-19-17-29(25-10-4-2-5-11-25)33(39-35)23-45-28-15-16-30(31(38)22-28)36-40-32-21-26(37(43)44)14-18-34(32)42(36)27-12-6-3-7-13-27/h2,4-5,10-11,14-19,21-22,27H,1,3,6-9,12-13,20,23H2,(H,43,44)
InChIKeyCGTJTOYAFVJHCD-UHFFFAOYSA-N
XLogP8.80
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid (CID 142198385) is 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is C=C1CCCN1c1ccc(-c2ccccc2)c(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)c(F)c2)n1.
What is the InChIKey of 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is CGTJTOYAFVJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35FN4O3/c1-24-9-8-20-41(24)35-19-17-29(25-10-4-2-5-11-25)33(39-35)23-45-28-15-16-30(31(38)22-28)36-40-32-21-26(37(43)44)14-18-34(32)42(36)27-12-6-3-7-13-27/h2,4-5,10-11,14-19,21-22,27H,1,3,6-9,12-13,20,23H2,(H,43,44).
What are the key properties of 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 602.71 g/mol, XLogP of 8.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-fluoro-4-[[6-(2-methylidenepyrrolidin-1-yl)-3-phenyl-2-pyridinyl]methoxy]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 142198385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).