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

C25H25F7N4O5S — CID 86344916

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

(2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 86344916) has the molecular formula C25H25F7N4O5S and a molecular weight of 626.55 g/mol. Its IUPAC name is (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 86344916
• Molecular Formula: C25H25F7N4O5S
• Molecular Weight: 626.55 g/mol
• Exact Mass: 626.14
• IUPAC Name: (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• SMILES: CS(=O)(=O)NC(=O)C1=C(c2ccn(C3CCC3)n2)C[C@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)NC1=O
• InChI: InChI=1S/C25H25F7N4O5S/c1-42(39,40)35-22(38)20-16(19-8-10-36(34-19)14-4-2-5-14)13-23(25(30,31)32,33-21(20)37)17-7-6-15(12-18(17)26)41-11-3-9-24(27,28)29/h6-8,10,12,14H,2-5,9,11,13H2,1H3,(H,33,37)(H,35,38)/t23-/m0/s1
• InChIKey: FEGAOUSUKGNZTF-QHCPKHFHSA-N
• XLogP: 4.28
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.55
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 86344916) is (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

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

The canonical SMILES for (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is CS(=O)(=O)NC(=O)C1=C(c2ccn(C3CCC3)n2)C[C@](c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)NC1=O.

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

The InChIKey is FEGAOUSUKGNZTF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25F7N4O5S/c1-42(39,40)35-22(38)20-16(19-8-10-36(34-19)14-4-2-5-14)13-23(25(30,31)32,33-21(20)37)17-7-6-15(12-18(17)26)41-11-3-9-24(27,28)29/h6-8,10,12,14H,2-5,9,11,13H2,1H3,(H,33,37)(H,35,38)/t23-/m0/s1.

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

(2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 626.55 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1-cyclobutylpyrazol-3-yl)-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-N-methylsulfonyl-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 86344916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).