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

C23H22F7N7O2 — CID 136970072

IUPAC(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCCn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C23H22F7N7O2/c1-2-36-10-8-17(33-36)14-12-21(23(28,29)30,31-19(38)18(14)37-20(39)32-34-35-37)15-7-6-13(11-16(15)24)5-3-4-9-22(25,26)27/h6-8,10-11H,2-5,9,12H2,1H3,(H,31,38)(H,32,35,39)/t21-/m0/s1
InChIKeyVHQDXZUUJOXAPJ-NRFANRHFSA-N
MW561.46 g/mol
LogP3.94
Rot. Bonds8

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

(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 136970072) has the molecular formula C23H22F7N7O2 and a molecular weight of 561.46 g/mol. Its IUPAC name is (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID136970072
Molecular FormulaC23H22F7N7O2
Molecular Weight561.46 g/mol
Exact Mass561.17
IUPAC Name(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCCn1ccc(C2=C(n3nn[nH]c3=O)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)n1
InChIInChI=1S/C23H22F7N7O2/c1-2-36-10-8-17(33-36)14-12-21(23(28,29)30,31-19(38)18(14)37-20(39)32-34-35-37)15-7-6-13(11-16(15)24)5-3-4-9-22(25,26)27/h6-8,10-11H,2-5,9,12H2,1H3,(H,31,38)(H,32,35,39)/t21-/m0/s1
InChIKeyVHQDXZUUJOXAPJ-NRFANRHFSA-N
XLogP3.94
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.46
LogP ≤ 53.94
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
N-(4-fluorophenyl)-2-[4-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide
CID 122196544
2-(1-Heptylpyrazol-3-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 89599416
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118307910
N-[3-[(2R,5R)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 118307920
(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
N-(3-((2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-2,3,4,5-tetrahydropyridin-2-yl)-4-fluorophenyl)-1-(difluoromethyl)-1H-pyrazole-3-carboxamide
CID 121342592
(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)-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 12
CID 136970061
US10093650, Example 11
CID 136970064

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 136970072) is (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CCn1ccc(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)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is VHQDXZUUJOXAPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22F7N7O2/c1-2-36-10-8-17(33-36)14-12-21(23(28,29)30,31-19(38)18(14)37-20(39)32-34-35-37)15-7-6-13(11-16(15)24)5-3-4-9-22(25,26)27/h6-8,10-11H,2-5,9,12H2,1H3,(H,31,38)(H,32,35,39)/t21-/m0/s1.
What are the key properties of (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 561.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 136970072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).