2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid

C34H27F3N4O4 — CID 166089813

IUPAC2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COC[C@H]1n1c(Cc2ccc(-c3ccc(F)c(OCc4ccc(C#N)cc4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C34H27F3N4O4/c1-34(2)18-44-17-29(34)41-28-13-23(33(42)43)12-26(37)31(28)40-30(41)14-21-7-8-22(11-25(21)36)27-10-9-24(35)32(39-27)45-16-20-5-3-19(15-38)4-6-20/h3-13,29H,14,16-18H2,1-2H3,(H,42,43)/t29-/m1/s1
InChIKeyAGQUMRSFKJSQDL-GDLZYMKVSA-N
MW612.61 g/mol
LogP6.85
Rot. Bonds8

About 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 166089813) has the molecular formula C34H27F3N4O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
PubChem CID166089813
Molecular FormulaC34H27F3N4O4
Molecular Weight612.61 g/mol
Exact Mass612.20
IUPAC Name2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COC[C@H]1n1c(Cc2ccc(-c3ccc(F)c(OCc4ccc(C#N)cc4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C34H27F3N4O4/c1-34(2)18-44-17-29(34)41-28-13-23(33(42)43)12-26(37)31(28)40-30(41)14-21-7-8-22(11-25(21)36)27-10-9-24(35)32(39-27)45-16-20-5-3-19(15-38)4-6-20/h3-13,29H,14,16-18H2,1-2H3,(H,42,43)/t29-/m1/s1
InChIKeyAGQUMRSFKJSQDL-GDLZYMKVSA-N
XLogP6.85
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid (CID 166089813) is 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid is CC1(C)COC[C@H]1n1c(Cc2ccc(-c3ccc(F)c(OCc4ccc(C#N)cc4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid?
The InChIKey is AGQUMRSFKJSQDL-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H27F3N4O4/c1-34(2)18-44-17-29(34)41-28-13-23(33(42)43)12-26(37)31(28)40-30(41)14-21-7-8-22(11-25(21)36)27-10-9-24(35)32(39-27)45-16-20-5-3-19(15-38)4-6-20/h3-13,29H,14,16-18H2,1-2H3,(H,42,43)/t29-/m1/s1.
What are the key properties of 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 612.61 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyanophenyl)methoxy]-5-fluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[(3S)-4,4-dimethyloxolan-3-yl]-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 166089813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).