2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C30H26F2N6O4 — CID 148602241

About 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 148602241) has the molecular formula C30H26F2N6O4 and a molecular weight of 572.57 g/mol. Its IUPAC name is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 148602241
• Molecular Formula: C30H26F2N6O4
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.20
• IUPAC Name: 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2ncc(F)c(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H26F2N6O4/c31-23-11-18(13-33)1-2-21(23)17-42-30-34-14-24(32)28(36-30)19-5-8-37(9-6-19)16-27-35-25-4-3-20(29(39)40)12-26(25)38(27)15-22-7-10-41-22/h1-5,11-12,14,22H,6-10,15-17H2,(H,39,40)/t22-/m0/s1
• InChIKey: NCSSDKXPOAHMIM-QFIPXVFZSA-N
• XLogP: 4.33
• TPSA: 126.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 148602241) is 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2ncc(F)c(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is NCSSDKXPOAHMIM-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H26F2N6O4/c31-23-11-18(13-33)1-2-21(23)17-42-30-34-14-24(32)28(36-30)19-5-8-37(9-6-19)16-27-35-25-4-3-20(29(39)40)12-26(25)38(27)15-22-7-10-41-22/h1-5,11-12,14,22H,6-10,15-17H2,(H,39,40)/t22-/m0/s1.

What are the key properties of 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 572.57 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(4-cyano-2-fluorophenyl)methoxy]-5-fluoropyrimidin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 148602241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).