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

C29H36F3N9O4 — CID 168679416

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

6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 168679416) has the molecular formula C29H36F3N9O4 and a molecular weight of 631.66 g/mol. Its IUPAC name is 6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 168679416
• Molecular Formula: C29H36F3N9O4
• Molecular Weight: 631.66 g/mol
• Exact Mass: 631.28
• IUPAC Name: 6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)cn1
• InChI: InChI=1S/C29H36F3N9O4/c1-38-8-10-40(11-9-38)25-5-4-20(16-23(25)35-27(42)21-18-34-26(44-2)17-22(21)29(30,31)32)41-19-24(36-37-41)28(43)33-6-3-7-39-12-14-45-15-13-39/h4-5,16-19H,3,6-15H2,1-2H3,(H,33,43)(H,35,42)
• InChIKey: ATDKPZFSSGKVEU-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 129.98 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	631.66
LogP ≤ 5	2.15
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 6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 168679416) is 6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)CC2)cn1.

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

The InChIKey is ATDKPZFSSGKVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N9O4/c1-38-8-10-40(11-9-38)25-5-4-20(16-23(25)35-27(42)21-18-34-26(44-2)17-22(21)29(30,31)32)41-19-24(36-37-41)28(43)33-6-3-7-39-12-14-45-15-13-39/h4-5,16-19H,3,6-15H2,1-2H3,(H,33,43)(H,35,42).

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

6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 631.66 g/mol, XLogP of 2.15, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 168679416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).