2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H29F3N6O5 — CID 176656114

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(N3CCN(Cc4nc5c(OC(F)F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C31H29F3N6O5/c32-23-12-19(15-35)4-5-20(23)18-44-28-3-1-2-26(36-28)39-9-7-38(8-10-39)17-27-37-29-24(40(27)16-22-6-11-43-22)13-21(30(41)42)14-25(29)45-31(33)34/h1-5,12-14,22,31H,6-11,16-18H2,(H,41,42)/t22-/m0/s1
InChIKeySORNIGLHQZYOBJ-QFIPXVFZSA-N
MW622.60 g/mol
LogP4.43
Rot. Bonds11

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 176656114) has the molecular formula C31H29F3N6O5 and a molecular weight of 622.60 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID176656114
Molecular FormulaC31H29F3N6O5
Molecular Weight622.60 g/mol
Exact Mass622.22
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2cccc(N3CCN(Cc4nc5c(OC(F)F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
InChIInChI=1S/C31H29F3N6O5/c32-23-12-19(15-35)4-5-20(23)18-44-28-3-1-2-26(36-28)39-9-7-38(8-10-39)17-27-37-29-24(40(27)16-22-6-11-43-22)13-21(30(41)42)14-25(29)45-31(33)34/h1-5,12-14,22,31H,6-11,16-18H2,(H,41,42)/t22-/m0/s1
InChIKeySORNIGLHQZYOBJ-QFIPXVFZSA-N
XLogP4.43
TPSA125.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[6-[4-[[6-acetyl-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165065548
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 175587673
2-[[4-[6-[(4-ethynyl-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170267182
2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170938627
2-[[4-[6-[[4-cyano-2-(difluoromethoxy)phenyl]methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 166524252
4-[[6-[4-[[6-(cyclobutanecarbonyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperazin-1-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 163370745
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171841860
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-cycloprop-2-yn-1-yl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168866553
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-ethenyl-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168866551
7-chloro-2-[[6-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 168935474
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(3-hydroxy-3-methylbut-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164787168
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(difluoromethoxy)-3-[[1-(fluoromethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
CID 176656111

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 176656114) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(N3CCN(Cc4nc5c(OC(F)F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is SORNIGLHQZYOBJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29F3N6O5/c32-23-12-19(15-35)4-5-20(23)18-44-28-3-1-2-26(36-28)39-9-7-38(8-10-39)17-27-37-29-24(40(27)16-22-6-11-43-22)13-21(30(41)42)14-25(29)45-31(33)34/h1-5,12-14,22,31H,6-11,16-18H2,(H,41,42)/t22-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 622.60 g/mol, XLogP of 4.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-7-(difluoromethoxy)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 176656114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).