2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine

C30H31F5N8O2 — CID 177260144

About 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine

2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine (PubChem CID 177260144) has the molecular formula C30H31F5N8O2 and a molecular weight of 630.62 g/mol. Its IUPAC name is 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine.

Molecular Properties

• Compound Name: 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
• PubChem CID: 177260144
• Molecular Formula: C30H31F5N8O2
• Molecular Weight: 630.62 g/mol
• Exact Mass: 630.25
• IUPAC Name: 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
• SMILES: C=C(F)/C(=C\C)COc1ccc(F)c(C2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)ncc4n3C[C@@H]3CCO3)CC2)n1
• InChI: InChI=1S/C30H31F5N8O2/c1-3-18(17(2)31)16-45-26-5-4-21(32)27(38-26)19-6-9-42(10-7-19)15-25-37-22-12-23(28-39-29(41-40-28)30(33,34)35)36-13-24(22)43(25)14-20-8-11-44-20/h3-5,12-13,19-20H,2,6-11,14-16H2,1H3,(H,39,40,41)/b18-3-/t20-/m0/s1
• InChIKey: GYWGITFYWNDFLW-FQXARDAWSA-N
• XLogP: 5.75
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine?

The IUPAC name of 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine (CID 177260144) is 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine.

What is the SMILES notation for 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine?

The canonical SMILES for 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine is C=C(F)/C(=C\C)COc1ccc(F)c(C2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)ncc4n3C[C@@H]3CCO3)CC2)n1.

What is the InChIKey of 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine?

The InChIKey is GYWGITFYWNDFLW-FQXARDAWSA-N. The full InChI is InChI=1S/C30H31F5N8O2/c1-3-18(17(2)31)16-45-26-5-4-21(32)27(38-26)19-6-9-42(10-7-19)15-25-37-22-12-23(28-39-29(41-40-28)30(33,34)35)36-13-24(22)43(25)14-20-8-11-44-20/h3-5,12-13,19-20H,2,6-11,14-16H2,1H3,(H,39,40,41)/b18-3-/t20-/m0/s1.

What are the key properties of 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine?

2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine has a molecular weight of 630.62 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-fluoro-6-[(Z)-2-(1-fluoroethenyl)but-2-enoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 177260144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).