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

C29H34ClF4N9O3 — CID 168679407

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

6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 168679407) has the molecular formula C29H34ClF4N9O3 and a molecular weight of 668.10 g/mol. Its IUPAC name is 6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 168679407
• Molecular Formula: C29H34ClF4N9O3
• Molecular Weight: 668.10 g/mol
• Exact Mass: 667.24
• IUPAC Name: 6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(Cl)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C29H34ClF4N9O3/c1-18-16-42(7-6-40(18)2)25-13-21(31)24(14-22(25)37-27(44)19-15-36-26(30)12-20(19)29(32,33)34)43-17-23(38-39-43)28(45)35-4-3-5-41-8-10-46-11-9-41/h12-15,17-18H,3-11,16H2,1-2H3,(H,35,45)(H,37,44)/t18-/m0/s1
• InChIKey: YXIBEOXCAKRTDG-SFHVURJKSA-N
• XLogP: 3.32
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.10
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide (CID 168679407) is 6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-n3cc(C(=O)NCCCN4CCOCC4)nn3)cc2NC(=O)c2cnc(Cl)cc2C(F)(F)F)CCN1C.

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

The InChIKey is YXIBEOXCAKRTDG-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34ClF4N9O3/c1-18-16-42(7-6-40(18)2)25-13-21(31)24(14-22(25)37-27(44)19-15-36-26(30)12-20(19)29(32,33)34)43-17-23(38-39-43)28(45)35-4-3-5-41-8-10-46-11-9-41/h12-15,17-18H,3-11,16H2,1-2H3,(H,35,45)(H,37,44)/t18-/m0/s1.

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

6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 668.10 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[4-(3-morpholin-4-ylpropylcarbamoyl)triazol-1-yl]phenyl]-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 168679407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).