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

C30H21F3N6O4 — CID 155190705

About 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155190705) has the molecular formula C30H21F3N6O4 and a molecular weight of 586.53 g/mol. Its IUPAC name is 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 155190705
• Molecular Formula: C30H21F3N6O4
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.16
• IUPAC Name: 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)ncc2F)nc1
• InChI: InChI=1S/C30H21F3N6O4/c31-22-10-21(28-36-13-24(33)29(38-28)43-15-19-3-1-16(11-34)12-35-19)23(32)7-18(22)9-27-37-25-4-2-17(30(40)41)8-26(25)39(27)14-20-5-6-42-20/h1-4,7-8,10,12-13,20H,5-6,9,14-15H2,(H,40,41)/t20-/m0/s1
• InChIKey: CZEDZYSLCVEWPE-FQEVSTJZSA-N
• XLogP: 4.83
• TPSA: 136.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 155190705) is 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-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]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2nc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is CZEDZYSLCVEWPE-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H21F3N6O4/c31-22-10-21(28-36-13-24(33)29(38-28)43-15-19-3-1-16(11-34)12-35-19)23(32)7-18(22)9-27-37-25-4-2-17(30(40)41)8-26(25)39(27)14-20-5-6-42-20/h1-4,7-8,10,12-13,20H,5-6,9,14-15H2,(H,40,41)/t20-/m0/s1.

What are the key properties of 2-[[4-[4-[(5-cyano-2-pyridinyl)methoxy]-5-fluoropyrimidin-2-yl]-2,5-difluorophenyl]methyl]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 586.53 g/mol, XLogP of 4.83, 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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155190705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).