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

C27H29F7N4O4S — CID 122511031

IUPAC(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCC(C)n1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C27H29F7N4O4S/c1-15(2)38-12-10-21(36-38)18-14-25(27(32,33)34,35-23(39)22(18)24(40)37-43(41,42)17-7-8-17)19-9-6-16(13-20(19)28)5-3-4-11-26(29,30)31/h6,9-10,12-13,15,17H,3-5,7-8,11,14H2,1-2H3,(H,35,39)(H,37,40)/t25-/m0/s1
InChIKeyARCMISYAOPUUIO-VWLOTQADSA-N
MW638.61 g/mol
LogP5.22
Rot. Bonds10

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

(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122511031) has the molecular formula C27H29F7N4O4S and a molecular weight of 638.61 g/mol. Its IUPAC name is (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122511031
Molecular FormulaC27H29F7N4O4S
Molecular Weight638.61 g/mol
Exact Mass638.18
IUPAC Name(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCC(C)n1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C27H29F7N4O4S/c1-15(2)38-12-10-21(36-38)18-14-25(27(32,33)34,35-23(39)22(18)24(40)37-43(41,42)17-7-8-17)19-9-6-16(13-20(19)28)5-3-4-11-26(29,30)31/h6,9-10,12-13,15,17H,3-5,7-8,11,14H2,1-2H3,(H,35,39)(H,37,40)/t25-/m0/s1
InChIKeyARCMISYAOPUUIO-VWLOTQADSA-N
XLogP5.22
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122511031) is (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is CC(C)n1ccc(C2=C(C(=O)NS(=O)(=O)C3CC3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1.
What is the InChIKey of (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is ARCMISYAOPUUIO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H29F7N4O4S/c1-15(2)38-12-10-21(36-38)18-14-25(27(32,33)34,35-23(39)22(18)24(40)37-43(41,42)17-7-8-17)19-9-6-16(13-20(19)28)5-3-4-11-26(29,30)31/h6,9-10,12-13,15,17H,3-5,7-8,11,14H2,1-2H3,(H,35,39)(H,37,40)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 638.61 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122511031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).