N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C29H32F3N9O — CID 70902974

About N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 70902974) has the molecular formula C29H32F3N9O and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 70902974
• Molecular Formula: C29H32F3N9O
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CCC(CC)N1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1
• InChI: InChI=1S/C29H32F3N9O/c1-4-23(5-2)39-8-10-40(11-9-39)24-12-20(15-33-17-24)26-18-41(38-37-26)27-14-22(16-35-19(27)3)36-28(42)25-13-21(6-7-34-25)29(30,31)32/h6-7,12-18,23H,4-5,8-11H2,1-3H3,(H,36,42)
• InChIKey: WZQHNSVEFVXFMC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 70902974) is N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CCC(CC)N1CCN(c2cncc(-c3cn(-c4cc(NC(=O)c5cc(C(F)(F)F)ccn5)cnc4C)nn3)c2)CC1.

What is the InChIKey of N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is WZQHNSVEFVXFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N9O/c1-4-23(5-2)39-8-10-40(11-9-39)24-12-20(15-33-17-24)26-18-41(38-37-26)27-14-22(16-35-19(27)3)36-28(42)25-13-21(6-7-34-25)29(30,31)32/h6-7,12-18,23H,4-5,8-11H2,1-3H3,(H,36,42).

What are the key properties of N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide?

N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 579.63 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-methyl-5-[4-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]triazol-1-yl]-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70902974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).