2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H20F4N6O4 — CID 155190413

IUPAC2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)cc3F)ncc2F)nc1
InChIInChI=1S/C30H20F4N6O4/c31-21-9-20(28-37-12-23(33)29(39-28)44-14-17-2-1-15(10-35)11-36-17)22(32)7-16(21)8-25-38-24-4-3-19(30(41)42)26(34)27(24)40(25)13-18-5-6-43-18/h1-4,7,9,11-12,18H,5-6,8,13-14H2,(H,41,42)/t18-/m0/s1
InChIKeyUFWSGZJDVIWRDY-SFHVURJKSA-N
MW604.52 g/mol
LogP4.97
Rot. Bonds9

About 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155190413) has the molecular formula C30H20F4N6O4 and a molecular weight of 604.52 g/mol. Its IUPAC name is 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID155190413
Molecular FormulaC30H20F4N6O4
Molecular Weight604.52 g/mol
Exact Mass604.15
IUPAC Name2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESN#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)cc3F)ncc2F)nc1
InChIInChI=1S/C30H20F4N6O4/c31-21-9-20(28-37-12-23(33)29(39-28)44-14-17-2-1-15(10-35)11-36-17)22(32)7-16(21)8-25-38-24-4-3-19(30(41)42)26(34)27(24)40(25)13-18-5-6-43-18/h1-4,7,9,11-12,18H,5-6,8,13-14H2,(H,41,42)/t18-/m0/s1
InChIKeyUFWSGZJDVIWRDY-SFHVURJKSA-N
XLogP4.97
TPSA136.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 155190413) is 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)c(F)c5n4C[C@@H]4CCO4)cc3F)ncc2F)nc1.
What is the InChIKey of 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is UFWSGZJDVIWRDY-SFHVURJKSA-N. The full InChI is InChI=1S/C30H20F4N6O4/c31-21-9-20(28-37-12-23(33)29(39-28)44-14-17-2-1-15(10-35)11-36-17)22(32)7-16(21)8-25-38-24-4-3-19(30(41)42)26(34)27(24)40(25)13-18-5-6-43-18/h1-4,7,9,11-12,18H,5-6,8,13-14H2,(H,41,42)/t18-/m0/s1.
What are the key properties of 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 604.52 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).