2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C64H54F4N14O8 — CID 170323155

IUPAC2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-c5cnn(C)c5)cn4)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-c5cnn(C)c5)cn4)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/2C32H27F2N7O4/c2*1-40-17-21(14-37-40)28-16-35-22(15-36-28)18-45-31-5-3-4-26(39-31)23-13-24(33)20(10-25(23)34)12-30-38-27-7-6-19(32(42)43)11-29(27)41(30)8-9-44-2/h2*3-7,10-11,13-17H,8-9,12,18H2,1-2H3,(H,42,43)
InChIKeyGFXWBJCPFZZOJC-UHFFFAOYSA-N
MW1223.22 g/mol
LogP10.16
Rot. Bonds22

About 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 170323155) has the molecular formula C64H54F4N14O8 and a molecular weight of 1223.22 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
PubChem CID170323155
Molecular FormulaC64H54F4N14O8
Molecular Weight1223.22 g/mol
Exact Mass1222.42
IUPAC Name2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-c5cnn(C)c5)cn4)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-c5cnn(C)c5)cn4)n3)cc2F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/2C32H27F2N7O4/c2*1-40-17-21(14-37-40)28-16-35-22(15-36-28)18-45-31-5-3-4-26(39-31)23-13-24(33)20(10-25(23)34)12-30-38-27-7-6-19(32(42)43)11-29(27)41(30)8-9-44-2/h2*3-7,10-11,13-17H,8-9,12,18H2,1-2H3,(H,42,43)
InChIKeyGFXWBJCPFZZOJC-UHFFFAOYSA-N
XLogP10.16
TPSA260.14 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.22
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Analyze 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 170323155) is 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-c5cnn(C)c5)cn4)n3)cc2F)nc2ccc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4cnc(-c5cnn(C)c5)cn4)n3)cc2F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
The InChIKey is GFXWBJCPFZZOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H27F2N7O4/c2*1-40-17-21(14-37-40)28-16-35-22(15-36-28)18-45-31-5-3-4-26(39-31)23-13-24(33)20(10-25(23)34)12-30-38-27-7-6-19(32(42)43)11-29(27)41(30)8-9-44-2/h2*3-7,10-11,13-17H,8-9,12,18H2,1-2H3,(H,42,43).
What are the key properties of 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?
2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 1223.22 g/mol, XLogP of 10.16, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170323155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).