(2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C26H28F6N4O4S2 — CID 86345096

IUPAC(2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESO=C1N[C@@](c2cnn(CCCCCC(F)(F)F)c2)(C(F)(F)F)CC(c2ccc(C3CC3)s2)=C1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C26H28F6N4O4S2/c27-25(28,29)10-2-1-3-11-36-14-16(13-33-36)24(26(30,31)32)12-18(20-9-8-19(41-20)15-4-5-15)21(22(37)34-24)23(38)35-42(39,40)17-6-7-17/h8-9,13-15,17H,1-7,10-12H2,(H,34,37)(H,35,38)/t24-/m0/s1
InChIKeyLVRCPAITBBEACY-DEOSSOPVSA-N
MW638.66 g/mol
LogP5.28
Rot. Bonds11

About (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

(2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 86345096) has the molecular formula C26H28F6N4O4S2 and a molecular weight of 638.66 g/mol. Its IUPAC name is (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID86345096
Molecular FormulaC26H28F6N4O4S2
Molecular Weight638.66 g/mol
Exact Mass638.15
IUPAC Name(2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESO=C1N[C@@](c2cnn(CCCCCC(F)(F)F)c2)(C(F)(F)F)CC(c2ccc(C3CC3)s2)=C1C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C26H28F6N4O4S2/c27-25(28,29)10-2-1-3-11-36-14-16(13-33-36)24(26(30,31)32)12-18(20-9-8-19(41-20)15-4-5-15)21(22(37)34-24)23(38)35-42(39,40)17-6-7-17/h8-9,13-15,17H,1-7,10-12H2,(H,34,37)(H,35,38)/t24-/m0/s1
InChIKeyLVRCPAITBBEACY-DEOSSOPVSA-N
XLogP5.28
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.66
LogP ≤ 55.28
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The IUPAC name of (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 86345096) is (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The canonical SMILES for (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is O=C1N[C@@](c2cnn(CCCCCC(F)(F)F)c2)(C(F)(F)F)CC(c2ccc(C3CC3)s2)=C1C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is LVRCPAITBBEACY-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28F6N4O4S2/c27-25(28,29)10-2-1-3-11-36-14-16(13-33-36)24(26(30,31)32)12-18(20-9-8-19(41-20)15-4-5-15)21(22(37)34-24)23(38)35-42(39,40)17-6-7-17/h8-9,13-15,17H,1-7,10-12H2,(H,34,37)(H,35,38)/t24-/m0/s1.
What are the key properties of (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
(2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 638.66 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropylsulfonyl-4-(5-cyclopropylthiophen-2-yl)-6-oxo-2-[1-(6,6,6-trifluorohexyl)pyrazol-4-yl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 86345096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).