(2S)-4-[1-(cyclopropylmethyl)pyrazol-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

C25H24F7N7O2 — CID 136970064

IUPAC(2S)-4-[1-(cyclopropylmethyl)pyrazol-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
SMILESO=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIInChI=1S/C25H24F7N7O2/c26-18-11-14(3-1-2-9-24(27,28)29)6-7-17(18)23(25(30,31)32)12-16(19-8-10-38(35-19)13-15-4-5-15)20(21(40)33-23)39-22(41)34-36-37-39/h6-8,10-11,15H,1-5,9,12-13H2,(H,33,40)(H,34,37,41)/t23-/m0/s1
InChIKeyLQEYPJWBBIAXMY-QHCPKHFHSA-N
MW587.50 g/mol
LogP4.33
Rot. Bonds9

About (2S)-4-[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-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 136970064) has the molecular formula C25H24F7N7O2 and a molecular weight of 587.50 g/mol. Its IUPAC name is (2S)-4-[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-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 CID136970064
Molecular FormulaC25H24F7N7O2
Molecular Weight587.50 g/mol
Exact Mass587.19
IUPAC Name(2S)-4-[1-(cyclopropylmethyl)pyrazol-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
SMILESO=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIInChI=1S/C25H24F7N7O2/c26-18-11-14(3-1-2-9-24(27,28)29)6-7-17(18)23(25(30,31)32)12-16(19-8-10-38(35-19)13-15-4-5-15)20(21(40)33-23)39-22(41)34-36-37-39/h6-8,10-11,15H,1-5,9,12-13H2,(H,33,40)(H,34,37,41)/t23-/m0/s1
InChIKeyLQEYPJWBBIAXMY-QHCPKHFHSA-N
XLogP4.33
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.50
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-4-[1-(cyclopropylmethyl)pyrazol-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 with MolForge

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Related Compounds

(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-Cyclopropylthiazol-2-yl)ethanone
CID 118362580
(2S)-4-(1-cyclopropylpyrazol-3-yl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
CID 118362581
(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
US10093650, Example 12
CID 136970061
US10093650, Example 13
CID 136970072
US10093650, Example 20
CID 136970074
US10093650, Example 10
CID 137477506
US10329273, Example 17
CID 137553938
US10093650, Example 17
CID 136970069
2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]-N-[1-(2,3,5,6-tetrafluorobenzyl)-1H-pyrazol-3-yl]acetamide
CID 19584832
1-(3-{(1S,5R)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-3-yl}propyl)-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-2,4(1H,3H)-pyrimidinedione
CID 25253138

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-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 136970064) is (2S)-4-[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-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 O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O.
What is the InChIKey of (2S)-4-[1-(cyclopropylmethyl)pyrazol-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 LQEYPJWBBIAXMY-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F7N7O2/c26-18-11-14(3-1-2-9-24(27,28)29)6-7-17(18)23(25(30,31)32)12-16(19-8-10-38(35-19)13-15-4-5-15)20(21(40)33-23)39-22(41)34-36-37-39/h6-8,10-11,15H,1-5,9,12-13H2,(H,33,40)(H,34,37,41)/t23-/m0/s1.
What are the key properties of (2S)-4-[1-(cyclopropylmethyl)pyrazol-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-(cyclopropylmethyl)pyrazol-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 587.50 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[1-(cyclopropylmethyl)pyrazol-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 136970064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).