5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide

C31H37F3N10O3 — CID 169052495

About 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide

5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 169052495) has the molecular formula C31H37F3N10O3 and a molecular weight of 654.70 g/mol. Its IUPAC name is 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 169052495
• Molecular Formula: C31H37F3N10O3
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.30
• IUPAC Name: 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: Cc1nc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)[C@@H](C)C2)cc1C#N
• InChI: InChI=1S/C31H37F3N10O3/c1-20-18-43(10-9-41(20)3)27-6-5-23(44-19-26(39-40-44)30(46)36-7-4-8-42-11-13-47-14-12-42)16-25(27)38-29(45)24-15-22(17-35)21(2)37-28(24)31(32,33)34/h5-6,15-16,19-20H,4,7-14,18H2,1-3H3,(H,36,46)(H,38,45)/t20-/m0/s1
• InChIKey: XBMHLOPOCIQTEW-FQEVSTJZSA-N
• XLogP: 2.71
• TPSA: 144.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.70
LogP ≤ 5	2.71
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 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide (CID 169052495) is 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2cc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)ccc2N2CCN(C)[C@@H](C)C2)cc1C#N.

What is the InChIKey of 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is XBMHLOPOCIQTEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H37F3N10O3/c1-20-18-43(10-9-41(20)3)27-6-5-23(44-19-26(39-40-44)30(46)36-7-4-8-42-11-13-47-14-12-42)16-25(27)38-29(45)24-15-22(17-35)21(2)37-28(24)31(32,33)34/h5-6,15-16,19-20H,4,7-14,18H2,1-3H3,(H,36,46)(H,38,45)/t20-/m0/s1.

What are the key properties of 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide?

5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 654.70 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-6-methyl-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169052495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).