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

C28H35F3N10O3 — CID 169188957

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

N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 169188957) has the molecular formula C28H35F3N10O3 and a molecular weight of 616.65 g/mol. Its IUPAC name is N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 169188957
• Molecular Formula: C28H35F3N10O3
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.28
• IUPAC Name: N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cccnc2C(F)(F)F)CC1N
• InChI: InChI=1S/C28H35F3N10O3/c1-38-10-11-40(18-24(38)32)23-6-5-19(16-21(23)35-26(42)20-4-2-7-33-25(20)28(29,30)31)41-17-22(36-37-41)27(43)34-8-3-9-39-12-14-44-15-13-39/h2,4-7,16-17,24H,3,8-15,18,32H2,1H3,(H,34,43)(H,35,42)
• InChIKey: TUZIPIJMWBHJMG-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 146.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
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-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 169188957) is N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide is CN1CCN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cccnc2C(F)(F)F)CC1N.

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

The InChIKey is TUZIPIJMWBHJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N10O3/c1-38-10-11-40(18-24(38)32)23-6-5-19(16-21(23)35-26(42)20-4-2-7-33-25(20)28(29,30)31)41-17-22(36-37-41)27(43)34-8-3-9-39-12-14-44-15-13-39/h2,4-7,16-17,24H,3,8-15,18,32H2,1H3,(H,34,43)(H,35,42).

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

N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 616.65 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-amino-4-methylpiperazin-1-yl)-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169188957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).