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

C24H23F7N4O5S — CID 131975289

IUPAC(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCn1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C24H23F7N4O5S/c1-35-9-7-18(33-35)15-12-22(24(29,30)31,32-20(36)19(15)21(37)34-41(38,39)14-4-5-14)16-6-3-13(11-17(16)25)40-10-2-8-23(26,27)28/h3,6-7,9,11,14H,2,4-5,8,10,12H2,1H3,(H,32,36)(H,34,37)/t22-/m0/s1
InChIKeyLLABSUDOUJFCAH-QFIPXVFZSA-N
MW612.52 g/mol
LogP3.62
Rot. Bonds9

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

(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 131975289) has the molecular formula C24H23F7N4O5S and a molecular weight of 612.52 g/mol. Its IUPAC name is (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID131975289
Molecular FormulaC24H23F7N4O5S
Molecular Weight612.52 g/mol
Exact Mass612.13
IUPAC Name(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCn1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C24H23F7N4O5S/c1-35-9-7-18(33-35)15-12-22(24(29,30)31,32-20(36)19(15)21(37)34-41(38,39)14-4-5-14)16-6-3-13(11-17(16)25)40-10-2-8-23(26,27)28/h3,6-7,9,11,14H,2,4-5,8,10,12H2,1H3,(H,32,36)(H,34,37)/t22-/m0/s1
InChIKeyLLABSUDOUJFCAH-QFIPXVFZSA-N
XLogP3.62
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 131975289) is (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cn1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1.
What is the InChIKey of (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is LLABSUDOUJFCAH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23F7N4O5S/c1-35-9-7-18(33-35)15-12-22(24(29,30)31,32-20(36)19(15)21(37)34-41(38,39)14-4-5-14)16-6-3-13(11-17(16)25)40-10-2-8-23(26,27)28/h3,6-7,9,11,14H,2,4-5,8,10,12H2,1H3,(H,32,36)(H,34,37)/t22-/m0/s1.
What are the key properties of (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 612.52 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-4-(1-methylpyrazol-3-yl)-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 131975289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).