2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C33H25F2N4O4- — CID 155656137

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCc1cc(Cc2nc3ccc(C(=O)[O-])cc3n2C[C@@H]2CCO2)c(F)cc1-c1cccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C33H26F2N4O4/c1-19-11-23(14-31-37-29-8-7-21(33(40)41)13-30(29)39(31)17-24-9-10-42-24)27(35)15-25(19)28-3-2-4-32(38-28)43-18-22-6-5-20(16-36)12-26(22)34/h2-8,11-13,15,24H,9-10,14,17-18H2,1H3,(H,40,41)/p-1/t24-/m0/s1
InChIKeyQZQFEJHDNYVBKL-DEOSSOPVSA-M
MW579.58 g/mol
LogP4.88
Rot. Bonds9

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 155656137) has the molecular formula C33H25F2N4O4- and a molecular weight of 579.58 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID155656137
Molecular FormulaC33H25F2N4O4-
Molecular Weight579.58 g/mol
Exact Mass579.18
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCc1cc(Cc2nc3ccc(C(=O)[O-])cc3n2C[C@@H]2CCO2)c(F)cc1-c1cccc(OCc2ccc(C#N)cc2F)n1
InChIInChI=1S/C33H26F2N4O4/c1-19-11-23(14-31-37-29-8-7-21(33(40)41)13-30(29)39(31)17-24-9-10-42-24)27(35)15-25(19)28-3-2-4-32(38-28)43-18-22-6-5-20(16-36)12-26(22)34/h2-8,11-13,15,24H,9-10,14,17-18H2,1H3,(H,40,41)/p-1/t24-/m0/s1
InChIKeyQZQFEJHDNYVBKL-DEOSSOPVSA-M
XLogP4.88
TPSA113.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

2-((4-(6-((4-Cyano-2-fluorophenyl)methoxy)-2-pyridinyl)-1-piperidinyl)methyl)-1-((2S)-2-oxetanylmethyl)-1H-benzimidazole-6-carboxylic acid
CID 134611040
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
2-[4-[Bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230544
1-Cyclohexyl-2-[2-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845266
2-{4-[Bis-(4-dimethylcarbamoyl-phenyl)-methoxy]-2-fluoro-phenyl}-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 15956784
Naperiglipron
CID 155433819
1-Cyclohexyl-2-[3-fluoro-4-[(2-phenylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
CID 11845435
US10208019, Example 10A-09
CID 134611023
US10208019, Example 10A-35
CID 134611026
US10208019, Example 10A-58
CID 134611036
US10208019, Example 5A-01
CID 134611046

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 155656137) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is Cc1cc(Cc2nc3ccc(C(=O)[O-])cc3n2C[C@@H]2CCO2)c(F)cc1-c1cccc(OCc2ccc(C#N)cc2F)n1.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is QZQFEJHDNYVBKL-DEOSSOPVSA-M. The full InChI is InChI=1S/C33H26F2N4O4/c1-19-11-23(14-31-37-29-8-7-21(33(40)41)13-30(29)39(31)17-24-9-10-42-24)27(35)15-25(19)28-3-2-4-32(38-28)43-18-22-6-5-20(16-36)12-26(22)34/h2-8,11-13,15,24H,9-10,14,17-18H2,1H3,(H,40,41)/p-1/t24-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 579.58 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluoro-5-methylphenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 155656137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).