2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H21F4N5O4 — CID 155190498

IUPAC2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nc(-c3ccc(Cc4nc5ccc(C(=O)O)c(F)c5n4CC4CCO4)c(F)c3)ncc2F)c(F)c1
InChIInChI=1S/C31H21F4N5O4/c32-22-9-16(12-36)1-2-19(22)15-44-30-24(34)13-37-29(39-30)18-4-3-17(23(33)10-18)11-26-38-25-6-5-21(31(41)42)27(35)28(25)40(26)14-20-7-8-43-20/h1-6,9-10,13,20H,7-8,11,14-15H2,(H,41,42)
InChIKeyFENGJHUBVHYODZ-UHFFFAOYSA-N
MW603.53 g/mol
LogP5.58
Rot. Bonds9

About 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155190498) has the molecular formula C31H21F4N5O4 and a molecular weight of 603.53 g/mol. Its IUPAC name is 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID155190498
Molecular FormulaC31H21F4N5O4
Molecular Weight603.53 g/mol
Exact Mass603.15
IUPAC Name2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nc(-c3ccc(Cc4nc5ccc(C(=O)O)c(F)c5n4CC4CCO4)c(F)c3)ncc2F)c(F)c1
InChIInChI=1S/C31H21F4N5O4/c32-22-9-16(12-36)1-2-19(22)15-44-30-24(34)13-37-29(39-30)18-4-3-17(23(33)10-18)11-26-38-25-6-5-21(31(41)42)27(35)28(25)40(26)14-20-7-8-43-20/h1-6,9-10,13,20H,7-8,11,14-15H2,(H,41,42)
InChIKeyFENGJHUBVHYODZ-UHFFFAOYSA-N
XLogP5.58
TPSA123.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155190498) is 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nc(-c3ccc(Cc4nc5ccc(C(=O)O)c(F)c5n4CC4CCO4)c(F)c3)ncc2F)c(F)c1.
What is the InChIKey of 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is FENGJHUBVHYODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F4N5O4/c32-22-9-16(12-36)1-2-19(22)15-44-30-24(34)13-37-29(39-30)18-4-3-17(23(33)10-18)11-26-38-25-6-5-21(31(41)42)27(35)28(25)40(26)14-20-7-8-43-20/h1-6,9-10,13,20H,7-8,11,14-15H2,(H,41,42).
What are the key properties of 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 603.53 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]-2-fluorophenyl]methyl]-4-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).