(2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C28H29F7N4O4S — CID 122511034

About (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

(2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122511034) has the molecular formula C28H29F7N4O4S and a molecular weight of 650.62 g/mol. Its IUPAC name is (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 122511034
• Molecular Formula: C28H29F7N4O4S
• Molecular Weight: 650.62 g/mol
• Exact Mass: 650.18
• IUPAC Name: (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• SMILES: O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(C3CCC3)n2)=C1C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C28H29F7N4O4S/c29-21-14-16(4-1-2-12-27(30,31)32)7-10-20(21)26(28(33,34)35)15-19(22-11-13-39(37-22)17-5-3-6-17)23(24(40)36-26)25(41)38-44(42,43)18-8-9-18/h7,10-11,13-14,17-18H,1-6,8-9,12,15H2,(H,36,40)(H,38,41)/t26-/m0/s1
• InChIKey: FESLJIVGTPMYFC-SANMLTNESA-N
• XLogP: 5.36
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122511034) is (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The canonical SMILES for (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(C3CCC3)n2)=C1C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The InChIKey is FESLJIVGTPMYFC-SANMLTNESA-N. The full InChI is InChI=1S/C28H29F7N4O4S/c29-21-14-16(4-1-2-12-27(30,31)32)7-10-20(21)26(28(33,34)35)15-19(22-11-13-39(37-22)17-5-3-6-17)23(24(40)36-26)25(41)38-44(42,43)18-8-9-18/h7,10-11,13-14,17-18H,1-6,8-9,12,15H2,(H,36,40)(H,38,41)/t26-/m0/s1.

What are the key properties of (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

(2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 650.62 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122511034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).