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

C27H30F6N4O4S — CID 122511019

IUPAC(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-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)cc3)(C(F)(F)F)C2)n1
InChIInChI=1S/C27H30F6N4O4S/c1-16(2)37-14-12-21(35-37)20-15-25(27(31,32)33,18-8-6-17(7-9-18)5-3-4-13-26(28,29)30)34-23(38)22(20)24(39)36-42(40,41)19-10-11-19/h6-9,12,14,16,19H,3-5,10-11,13,15H2,1-2H3,(H,34,38)(H,36,39)/t25-/m0/s1
InChIKeyGWJPQOHSWKFVCI-VWLOTQADSA-N
MW620.62 g/mol
LogP5.08
Rot. Bonds10

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

(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide (PubChem CID 122511019) has the molecular formula C27H30F6N4O4S and a molecular weight of 620.62 g/mol. Its IUPAC name is (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide
PubChem CID122511019
Molecular FormulaC27H30F6N4O4S
Molecular Weight620.62 g/mol
Exact Mass620.19
IUPAC Name(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-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)cc3)(C(F)(F)F)C2)n1
InChIInChI=1S/C27H30F6N4O4S/c1-16(2)37-14-12-21(35-37)20-15-25(27(31,32)33,18-8-6-17(7-9-18)5-3-4-13-26(28,29)30)34-23(38)22(20)24(39)36-42(40,41)19-10-11-19/h6-9,12,14,16,19H,3-5,10-11,13,15H2,1-2H3,(H,34,38)(H,36,39)/t25-/m0/s1
InChIKeyGWJPQOHSWKFVCI-VWLOTQADSA-N
XLogP5.08
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.62
LogP ≤ 55.08
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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Related Compounds

trans-(1R,2R)-N-(1-cyanocyclopropyl)-5,5-difluoro-2-[4-[4-(1-methylsulfonylazetidin-3-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclohexane-1-carboxamide
CID 168286968
(2S)-N-cyclopropylsulfonyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(7,7,7-trifluoroheptyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723569
(2S)-N-cyclopropylsulfonyl-4-(4-methylphenyl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723570
(2S)-N-cyclopropylsulfonyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723575
(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide
CID 117723578
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-6-oxo-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide
CID 117723579
(2S)-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723589
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723608
(2S)-N-cyclopropylsulfonyl-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-6-oxo-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723609
(2S)-N-cyclopropylsulfonyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-2-[1-[(E)-7,7,7-trifluorohept-3-enyl]pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
CID 117723612
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide (CID 122511019) is (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-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)cc3)(C(F)(F)F)C2)n1.
What is the InChIKey of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide?
The InChIKey is GWJPQOHSWKFVCI-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30F6N4O4S/c1-16(2)37-14-12-21(35-37)20-15-25(27(31,32)33,18-8-6-17(7-9-18)5-3-4-13-26(28,29)30)34-23(38)22(20)24(39)36-42(40,41)19-10-11-19/h6-9,12,14,16,19H,3-5,10-11,13,15H2,1-2H3,(H,34,38)(H,36,39)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide?
(2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide has a molecular weight of 620.62 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122511019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).