2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid

C80H72F6N14O10 — CID 170323009

IUPAC2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)O)cc21
InChIInChI=1S/2C40H36F3N7O5/c2*1-53-12-11-50-36-18-28(40(51)52)16-30(29-22-45-49(23-29)8-7-48-9-13-54-14-10-48)39(36)47-37(50)19-27-17-34(43)31(20-33(27)42)35-3-2-4-38(46-35)55-24-26-6-5-25(21-44)15-32(26)41/h2*2-6,15-18,20,22-23H,7-14,19,24H2,1H3,(H,51,52)
InChIKeyJHBINNRILKPOJG-UHFFFAOYSA-N
MW1503.53 g/mol
LogP12.19
Rot. Bonds28

About 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid (PubChem CID 170323009) has the molecular formula C80H72F6N14O10 and a molecular weight of 1503.53 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid
PubChem CID170323009
Molecular FormulaC80H72F6N14O10
Molecular Weight1503.53 g/mol
Exact Mass1502.55
IUPAC Name2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)O)cc21
InChIInChI=1S/2C40H36F3N7O5/c2*1-53-12-11-50-36-18-28(40(51)52)16-30(29-22-45-49(23-29)8-7-48-9-13-54-14-10-48)39(36)47-37(50)19-27-17-34(43)31(20-33(27)42)35-3-2-4-38(46-35)55-24-26-6-5-25(21-44)15-32(26)41/h2*2-6,15-18,20,22-23H,7-14,19,24H2,1H3,(H,51,52)
InChIKeyJHBINNRILKPOJG-UHFFFAOYSA-N
XLogP12.19
TPSA281.10 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001503.53
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid (CID 170323009) is 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)O)cc21.COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C#N)cc4F)n3)cc2F)nc2c(-c3cnn(CCN4CCOCC4)c3)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid?
The InChIKey is JHBINNRILKPOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C40H36F3N7O5/c2*1-53-12-11-50-36-18-28(40(51)52)16-30(29-22-45-49(23-29)8-7-48-9-13-54-14-10-48)39(36)47-37(50)19-27-17-34(43)31(20-33(27)42)35-3-2-4-38(46-35)55-24-26-6-5-25(21-44)15-32(26)41/h2*2-6,15-18,20,22-23H,7-14,19,24H2,1H3,(H,51,52).
What are the key properties of 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid?
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid has a molecular weight of 1503.53 g/mol, XLogP of 12.19, 28 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170323009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).