3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile

C25H22F2N8 — CID 177209403

About 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile

3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile (PubChem CID 177209403) has the molecular formula C25H22F2N8 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile
• PubChem CID: 177209403
• Molecular Formula: C25H22F2N8
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.19
• IUPAC Name: 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile
• SMILES: Cc1ccc(-c2cc(C#N)c(N3CCC(F)(c4nncn4C)CC3)c(-c3ccc(F)nc3)n2)cn1
• InChI: InChI=1S/C25H22F2N8/c1-16-3-4-17(13-29-16)20-11-19(12-28)23(22(32-20)18-5-6-21(26)30-14-18)35-9-7-25(27,8-10-35)24-33-31-15-34(24)2/h3-6,11,13-15H,7-10H2,1-2H3
• InChIKey: QRMRFKSAEITDQM-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 96.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile?

The IUPAC name of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile (CID 177209403) is 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile.

What is the SMILES notation for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile?

The canonical SMILES for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile is Cc1ccc(-c2cc(C#N)c(N3CCC(F)(c4nncn4C)CC3)c(-c3ccc(F)nc3)n2)cn1.

What is the InChIKey of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile?

The InChIKey is QRMRFKSAEITDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N8/c1-16-3-4-17(13-29-16)20-11-19(12-28)23(22(32-20)18-5-6-21(26)30-14-18)35-9-7-25(27,8-10-35)24-33-31-15-34(24)2/h3-6,11,13-15H,7-10H2,1-2H3.

What are the key properties of 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile?

3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile has a molecular weight of 472.50 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(6-methyl-3-pyridinyl)pyridine-4-carbonitrile is sourced from PubChem (CID 177209403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).