phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C32H33F4N5O4 — CID 138542593

About phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138542593) has the molecular formula C32H33F4N5O4 and a molecular weight of 627.64 g/mol. Its IUPAC name is phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 138542593
• Molecular Formula: C32H33F4N5O4
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.25
• IUPAC Name: phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC1CN(c2cc(F)c(C3=CCN(C(=O)Oc4ccccc4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
• InChI: InChI=1S/C32H33F4N5O4/c1-19-17-41(18-20(2)39(19)3)28-15-26(33)23(21-9-11-40(12-10-21)31(44)45-22-7-5-4-6-8-22)13-27(28)38-30(43)24-16-37-29(42)14-25(24)32(34,35)36/h4-9,13-16,19-20H,10-12,17-18H2,1-3H3,(H,37,42)(H,38,43)
• InChIKey: XQJLBWUQYHCBIE-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138542593) is phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC1CN(c2cc(F)c(C3=CCN(C(=O)Oc4ccccc4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.

What is the InChIKey of phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is XQJLBWUQYHCBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O4/c1-19-17-41(18-20(2)39(19)3)28-15-26(33)23(21-9-11-40(12-10-21)31(44)45-22-7-5-4-6-8-22)13-27(28)38-30(43)24-16-37-29(42)14-25(24)32(34,35)36/h4-9,13-16,19-20H,10-12,17-18H2,1-3H3,(H,37,42)(H,38,43).

What are the key properties of phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 627.64 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 4-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138542593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).