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

C30H35F3N10O3 — CID 169052386

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

6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 169052386) has the molecular formula C30H35F3N10O3 and a molecular weight of 640.67 g/mol. Its IUPAC name is 6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 169052386
• Molecular Formula: C30H35F3N10O3
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.28
• IUPAC Name: 6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(C#N)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C30H35F3N10O3/c1-20-18-42(9-8-40(20)2)27-5-4-22(15-25(27)37-28(44)23-17-36-21(16-34)14-24(23)30(31,32)33)43-19-26(38-39-43)29(45)35-6-3-7-41-10-12-46-13-11-41/h4-5,14-15,17,19-20H,3,6-13,18H2,1-2H3,(H,35,45)(H,37,44)/t20-/m0/s1
• InChIKey: QANONDSVLCOHPN-FQEVSTJZSA-N
• XLogP: 2.40
• TPSA: 144.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	2.40
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-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of 6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 169052386) is 6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@H]1CN(c2ccc(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(C#N)cc2C(F)(F)F)CCN1C.

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

The InChIKey is QANONDSVLCOHPN-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35F3N10O3/c1-20-18-42(9-8-40(20)2)27-5-4-22(15-25(27)37-28(44)23-17-36-21(16-34)14-24(23)30(31,32)33)43-19-26(38-39-43)29(45)35-6-3-7-41-10-12-46-13-11-41/h4-5,14-15,17,19-20H,3,6-13,18H2,1-2H3,(H,35,45)(H,37,44)/t20-/m0/s1.

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

6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 640.67 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyano-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169052386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).