N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide

C25H28F4N4O2 — CID 159041744

About N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide

N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 159041744) has the molecular formula C25H28F4N4O2 and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
• PubChem CID: 159041744
• Molecular Formula: C25H28F4N4O2
• Molecular Weight: 492.52 g/mol
• Exact Mass: 492.21
• IUPAC Name: N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(C3=CCCCC3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C
• InChI: InChI=1S/C25H28F4N4O2/c1-14-13-33(9-8-32(14)2)19-11-18(26)21(15-6-4-3-5-7-15)22(27)23(19)31-25(35)17-12-30-20(34)10-16(17)24(28)29/h6,10-12,14,24H,3-5,7-9,13H2,1-2H3,(H,30,34)(H,31,35)/t14-/m0/s1
• InChIKey: JWDJZYZNNMZCGT-AWEZNQCLSA-N
• XLogP: 4.94
• TPSA: 68.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.52
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide?

The IUPAC name of N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide (CID 159041744) is N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(C3=CCCCC3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C.

What is the InChIKey of N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide?

The InChIKey is JWDJZYZNNMZCGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H28F4N4O2/c1-14-13-33(9-8-32(14)2)19-11-18(26)21(15-6-4-3-5-7-15)22(27)23(19)31-25(35)17-12-30-20(34)10-16(17)24(28)29/h6,10-12,14,24H,3-5,7-9,13H2,1-2H3,(H,30,34)(H,31,35)/t14-/m0/s1.

What are the key properties of N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide?

N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(cyclohexen-1-yl)-6-[(3S)-3,4-dimethylpiperazin-1-yl]-2,4-difluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 159041744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).