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

C34H27F3N4O4 — CID 174242400

IUPAC2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C34H27F3N4O4/c1-34(2)18-44-17-29(34)41-28-12-22(33(42)43)11-26(37)32(28)40-30(41)13-21-10-25(36)23(14-24(21)35)27-4-3-5-31(39-27)45-16-20-8-6-19(15-38)7-9-20/h3-12,14,29H,13,16-18H2,1-2H3,(H,42,43)
InChIKeyMFJWRIUAIGLUOP-UHFFFAOYSA-N
MW612.61 g/mol
LogP6.85
Rot. Bonds8

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

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 174242400) has the molecular formula C34H27F3N4O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
PubChem CID174242400
Molecular FormulaC34H27F3N4O4
Molecular Weight612.61 g/mol
Exact Mass612.20
IUPAC Name2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/C34H27F3N4O4/c1-34(2)18-44-17-29(34)41-28-12-22(33(42)43)11-26(37)32(28)40-30(41)13-21-10-25(36)23(14-24(21)35)27-4-3-5-31(39-27)45-16-20-8-6-19(15-38)7-9-20/h3-12,14,29H,13,16-18H2,1-2H3,(H,42,43)
InChIKeyMFJWRIUAIGLUOP-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (CID 174242400) is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The InChIKey is MFJWRIUAIGLUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N4O4/c1-34(2)18-44-17-29(34)41-28-12-22(33(42)43)11-26(37)32(28)40-30(41)13-21-10-25(36)23(14-24(21)35)27-4-3-5-31(39-27)45-16-20-8-6-19(15-38)7-9-20/h3-12,14,29H,13,16-18H2,1-2H3,(H,42,43).
What are the key properties of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(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]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).