N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide

C29H36F3N9O3S — CID 168679414

About N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide

N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 168679414) has the molecular formula C29H36F3N9O3S and a molecular weight of 647.73 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 168679414
• Molecular Formula: C29H36F3N9O3S
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.26
• IUPAC Name: N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CSc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)cn1
• InChI: InChI=1S/C29H36F3N9O3S/c1-38-8-10-40(11-9-38)25-5-4-20(16-23(25)35-27(42)21-18-34-26(45-2)17-22(21)29(30,31)32)41-19-24(36-37-41)28(43)33-6-3-7-39-12-14-44-15-13-39/h4-5,16-19H,3,6-15H2,1-2H3,(H,33,43)(H,35,42)
• InChIKey: DSUXBAGJQWXSAY-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide (CID 168679414) is N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide is CSc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)cn1.

What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is DSUXBAGJQWXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N9O3S/c1-38-8-10-40(11-9-38)25-5-4-20(16-23(25)35-27(42)21-18-34-26(45-2)17-22(21)29(30,31)32)41-19-24(36-37-41)28(43)33-6-3-7-39-12-14-44-15-13-39/h4-5,16-19H,3,6-15H2,1-2H3,(H,33,43)(H,35,42).

What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide?

N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 647.73 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 168679414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).