N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C30H31F4N7O2S — CID 164608225

About N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164608225) has the molecular formula C30H31F4N7O2S and a molecular weight of 629.68 g/mol. Its IUPAC name is N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 164608225
• Molecular Formula: C30H31F4N7O2S
• Molecular Weight: 629.68 g/mol
• Exact Mass: 629.22
• IUPAC Name: N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C30H31F4N7O2S/c1-17-15-41(16-18(2)39(17)3)26-11-24(31)21(19-5-4-7-40(8-6-19)29-37-13-20(12-35)44-29)9-25(26)38-28(43)22-14-36-27(42)10-23(22)30(32,33)34/h5,9-11,13-14,17-18,22H,4,6-8,15-16H2,1-3H3,(H,38,43)/t17-,18+,22?
• InChIKey: YEMHHMBAAMTIEQ-VSOVRNOCSA-N
• XLogP: 5.02
• TPSA: 104.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.68
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164608225) is N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(C#N)s4)CC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The InChIKey is YEMHHMBAAMTIEQ-VSOVRNOCSA-N. The full InChI is InChI=1S/C30H31F4N7O2S/c1-17-15-41(16-18(2)39(17)3)26-11-24(31)21(19-5-4-7-40(8-6-19)29-37-13-20(12-35)44-29)9-25(26)38-28(43)22-14-36-27(42)10-23(22)30(32,33)34/h5,9-11,13-14,17-18,22H,4,6-8,15-16H2,1-3H3,(H,38,43)/t17-,18+,22?.

What are the key properties of N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 629.68 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(5-cyano-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164608225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).