2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H27ClF3N3O4 — CID 171743144

IUPAC2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCc4cc(C(F)F)c(OCc5ccc(Cl)cc5F)cc4C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H27ClF3N3O4/c31-21-3-1-19(24(32)12-21)16-41-27-11-20-13-36(7-5-17(20)9-23(27)29(33)34)15-28-35-25-4-2-18(30(38)39)10-26(25)37(28)14-22-6-8-40-22/h1-4,9-12,22,29H,5-8,13-16H2,(H,38,39)/t22-/m0/s1
InChIKeyVNWLONJCYFBZJM-QFIPXVFZSA-N
MW586.01 g/mol
LogP6.39
Rot. Bonds9

About 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743144) has the molecular formula C30H27ClF3N3O4 and a molecular weight of 586.01 g/mol. Its IUPAC name is 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID171743144
Molecular FormulaC30H27ClF3N3O4
Molecular Weight586.01 g/mol
Exact Mass585.16
IUPAC Name2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCc4cc(C(F)F)c(OCc5ccc(Cl)cc5F)cc4C3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H27ClF3N3O4/c31-21-3-1-19(24(32)12-21)16-41-27-11-20-13-36(7-5-17(20)9-23(27)29(33)34)15-28-35-25-4-2-18(30(38)39)10-26(25)37(28)14-22-6-8-40-22/h1-4,9-12,22,29H,5-8,13-16H2,(H,38,39)/t22-/m0/s1
InChIKeyVNWLONJCYFBZJM-QFIPXVFZSA-N
XLogP6.39
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.01
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-bromo-7-[(4-chloro-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743523
2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175910512
2-[2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 171743304
2-[[7-[2-(4-chloro-2-fluorophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167431936
2-[[7-[(4-cyano-2-fluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743286
2-[[7-[(3,4-difluorophenyl)methoxy]-6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 171743515
methyl 2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methyl-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175910546
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-oxopiperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090399
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-5-fluorophenyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090519
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-4-phenyl-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 150530483
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-3-methoxyphenyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 170090906
2-[[3-chloro-2-[(4-chloro-2-methoxyphenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175910607

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743144) is 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCc4cc(C(F)F)c(OCc5ccc(Cl)cc5F)cc4C3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is VNWLONJCYFBZJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H27ClF3N3O4/c31-21-3-1-19(24(32)12-21)16-41-27-11-20-13-36(7-5-17(20)9-23(27)29(33)34)15-28-35-25-4-2-18(30(38)39)10-26(25)37(28)14-22-6-8-40-22/h1-4,9-12,22,29H,5-8,13-16H2,(H,38,39)/t22-/m0/s1.
What are the key properties of 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 586.01 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-6-(difluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).