methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C30H28FN7O4 — CID 164579408

About methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 164579408) has the molecular formula C30H28FN7O4 and a molecular weight of 569.60 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 164579408
• Molecular Formula: C30H28FN7O4
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.22
• IUPAC Name: methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)C=N3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H28FN7O4/c1-40-30(39)21-7-8-25-26(14-21)38(16-23-9-12-41-23)28(34-25)17-37-11-10-36(19-33-37)27-3-2-4-29(35-27)42-18-22-6-5-20(15-32)13-24(22)31/h2-8,13-14,19,23H,9-12,16-18H2,1H3/t23-/m0/s1
• InChIKey: RUQGLCRHKVBETC-QHCPKHFHSA-N
• XLogP: 3.86
• TPSA: 118.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 164579408) is methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCN(c4cccc(OCc5ccc(C#N)cc5F)n4)C=N3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is RUQGLCRHKVBETC-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H28FN7O4/c1-40-30(39)21-7-8-25-26(14-21)38(16-23-9-12-41-23)28(34-25)17-37-11-10-36(19-33-37)27-3-2-4-29(35-27)42-18-22-6-5-20(15-32)13-24(22)31/h2-8,13-14,19,23H,9-12,16-18H2,1H3/t23-/m0/s1.

What are the key properties of methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 569.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 164579408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).