(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C25H26F7N7O2 — CID 136970061

IUPAC(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCC(C)Cn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C25H26F7N7O2/c1-14(2)13-38-10-8-19(35-38)16-12-23(25(30,31)32,33-21(40)20(16)39-22(41)34-36-37-39)17-7-6-15(11-18(17)26)5-3-4-9-24(27,28)29/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3,(H,33,40)(H,34,37,41)/t23-/m0/s1
InChIKeyJPEMXCVVEWWZTK-QHCPKHFHSA-N
MW589.52 g/mol
LogP4.58
Rot. Bonds9

About (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 136970061) has the molecular formula C25H26F7N7O2 and a molecular weight of 589.52 g/mol. Its IUPAC name is (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID136970061
Molecular FormulaC25H26F7N7O2
Molecular Weight589.52 g/mol
Exact Mass589.20
IUPAC Name(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCC(C)Cn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C25H26F7N7O2/c1-14(2)13-38-10-8-19(35-38)16-12-23(25(30,31)32,33-21(40)20(16)39-22(41)34-36-37-39)17-7-6-15(11-18(17)26)5-3-4-9-24(27,28)29/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3,(H,33,40)(H,34,37,41)/t23-/m0/s1
InChIKeyJPEMXCVVEWWZTK-QHCPKHFHSA-N
XLogP4.58
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 16286690
2-(1-Heptylpyrazol-3-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 89599416
(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 118362543
1-(5-Ethylthiazol-2-yl)ethanone
CID 118362579
(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 124201078
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 124201155
(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-(1-propan-2-ylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 134823395
US10093650, Example 11
CID 136970064
US10093650, Example 13
CID 136970072
US10093650, Example 20
CID 136970074
US10093650, Example 10
CID 137477506
1-[(4-methylphenyl)methyl]-5-oxo-N'-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carbohydrazide
CID 25162137

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 136970061) is (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CC(C)Cn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1.
What is the InChIKey of (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is JPEMXCVVEWWZTK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26F7N7O2/c1-14(2)13-38-10-8-19(35-38)16-12-23(25(30,31)32,33-21(40)20(16)39-22(41)34-36-37-39)17-7-6-15(11-18(17)26)5-3-4-9-24(27,28)29/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3,(H,33,40)(H,34,37,41)/t23-/m0/s1.
What are the key properties of (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
(2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 589.52 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 136970061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).