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

C34H28F2N4O4 — CID 174242131

IUPAC2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2c(F)cc(-c3cccc(OCc4ccc(C#N)cc4)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H28F2N4O4/c1-34(2)19-43-18-30(34)40-29-14-22(33(41)42)10-11-28(29)38-31(40)15-24-25(35)12-23(13-26(24)36)27-4-3-5-32(39-27)44-17-21-8-6-20(16-37)7-9-21/h3-14,30H,15,17-19H2,1-2H3,(H,41,42)
InChIKeyDRESTNBVNLUIEZ-UHFFFAOYSA-N
MW594.62 g/mol
LogP6.71
Rot. Bonds8

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

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (PubChem CID 174242131) has the molecular formula C34H28F2N4O4 and a molecular weight of 594.62 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
PubChem CID174242131
Molecular FormulaC34H28F2N4O4
Molecular Weight594.62 g/mol
Exact Mass594.21
IUPAC Name2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2c(F)cc(-c3cccc(OCc4ccc(C#N)cc4)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C34H28F2N4O4/c1-34(2)19-43-18-30(34)40-29-14-22(33(41)42)10-11-28(29)38-31(40)15-24-25(35)12-23(13-26(24)36)27-4-3-5-32(39-27)44-17-21-8-6-20(16-37)7-9-21/h3-14,30H,15,17-19H2,1-2H3,(H,41,42)
InChIKeyDRESTNBVNLUIEZ-UHFFFAOYSA-N
XLogP6.71
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 56.71
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]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid (CID 174242131) is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2c(F)cc(-c3cccc(OCc4ccc(C#N)cc4)n3)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?
The InChIKey is DRESTNBVNLUIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N4O4/c1-34(2)19-43-18-30(34)40-29-14-22(33(41)42)10-11-28(29)38-31(40)15-24-25(35)12-23(13-26(24)36)27-4-3-5-32(39-27)44-17-21-8-6-20(16-37)7-9-21/h3-14,30H,15,17-19H2,1-2H3,(H,41,42).
What are the key properties of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid has a molecular weight of 594.62 g/mol, XLogP of 6.71, 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]-2,6-difluorophenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).