2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H25ClFN3O5 — CID 166020865

IUPAC2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@@]1(c2ccc(Cl)cc2F)Oc2ccnc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3)c2O1
InChIInChI=1S/C32H25ClFN3O5/c1-32(23-8-7-21(33)16-24(23)34)41-27-10-12-35-29(30(27)42-32)19-4-2-18(3-5-19)14-28-36-25-9-6-20(31(38)39)15-26(25)37(28)17-22-11-13-40-22/h2-10,12,15-16,22H,11,13-14,17H2,1H3,(H,38,39)/t22-,32+/m0/s1
InChIKeyIHMBWIWXNZBKAK-GHRAFVERSA-N
MW586.02 g/mol
LogP6.61
Rot. Bonds7

About 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166020865) has the molecular formula C32H25ClFN3O5 and a molecular weight of 586.02 g/mol. Its IUPAC name is 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID166020865
Molecular FormulaC32H25ClFN3O5
Molecular Weight586.02 g/mol
Exact Mass585.15
IUPAC Name2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESC[C@@]1(c2ccc(Cl)cc2F)Oc2ccnc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3)c2O1
InChIInChI=1S/C32H25ClFN3O5/c1-32(23-8-7-21(33)16-24(23)34)41-27-10-12-35-29(30(27)42-32)19-4-2-18(3-5-19)14-28-36-25-9-6-20(31(38)39)15-26(25)37(28)17-22-11-13-40-22/h2-10,12,15-16,22H,11,13-14,17H2,1H3,(H,38,39)/t22-,32+/m0/s1
InChIKeyIHMBWIWXNZBKAK-GHRAFVERSA-N
XLogP6.61
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.02
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189314
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156813683
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-(oxolan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 156813636
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167633615
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-7-fluoro-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171360912
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 156869864
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]thieno[2,3-d]imidazole-5-carboxylic acid
CID 164544888
3-[[(2R)-1-acetylazetidin-2-yl]methyl]-2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]benzimidazole-5-carboxylic acid
CID 156813655
2-[(2E)-2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluoroethyl]-3-fluoropenta-2,4-dienyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 163464120
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 169026139
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 155190529
2-[[4-[(2R)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167189293

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166020865) is 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@@]1(c2ccc(Cl)cc2F)Oc2ccnc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3)c2O1.
What is the InChIKey of 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is IHMBWIWXNZBKAK-GHRAFVERSA-N. The full InChI is InChI=1S/C32H25ClFN3O5/c1-32(23-8-7-21(33)16-24(23)34)41-27-10-12-35-29(30(27)42-32)19-4-2-18(3-5-19)14-28-36-25-9-6-20(31(38)39)15-26(25)37(28)17-22-11-13-40-22/h2-10,12,15-16,22H,11,13-14,17H2,1H3,(H,38,39)/t22-,32+/m0/s1.
What are the key properties of 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 586.02 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-[1,3]dioxolo[4,5-c]pyridin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166020865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).