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

C29H34F3N7O2S — CID 145359871

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

N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 145359871) has the molecular formula C29H34F3N7O2S and a molecular weight of 601.70 g/mol. Its IUPAC name is N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 145359871
• Molecular Formula: C29H34F3N7O2S
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.24
• IUPAC Name: N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(N)s4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C29H34F3N7O2S/c1-16-14-39(15-17(2)37(16)3)24-11-22(30)19(18-5-4-7-38(8-6-18)29-35-13-25(33)42-29)9-23(24)36-28(41)21-12-34-26(40)10-20(21)27(31)32/h5,9-13,16-17,27H,4,6-8,14-15,33H2,1-3H3,(H,34,40)(H,36,41)/t16-,17+
• InChIKey: QRRPYDPTNPGQCL-CALCHBBNSA-N
• XLogP: 4.96
• TPSA: 110.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
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-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide (CID 145359871) is N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(C3=CCCN(c4ncc(N)s4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)C[C@H](C)N1C.

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

The InChIKey is QRRPYDPTNPGQCL-CALCHBBNSA-N. The full InChI is InChI=1S/C29H34F3N7O2S/c1-16-14-39(15-17(2)37(16)3)24-11-22(30)19(18-5-4-7-38(8-6-18)29-35-13-25(33)42-29)9-23(24)36-28(41)21-12-34-26(40)10-20(21)27(31)32/h5,9-13,16-17,27H,4,6-8,14-15,33H2,1-3H3,(H,34,40)(H,36,41)/t16-,17+.

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

N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 601.70 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(5-amino-1,3-thiazol-2-yl)-2,3,6,7-tetrahydroazepin-4-yl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 145359871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).