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

C25H25F6N7O2 — CID 136970074

IUPAC(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
SMILESO=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIInChI=1S/C25H25F6N7O2/c26-24(27,28)11-2-1-3-15-6-8-17(9-7-15)23(25(29,30)31)13-18(19-10-12-37(34-19)14-16-4-5-16)20(21(39)32-23)38-22(40)33-35-36-38/h6-10,12,16H,1-5,11,13-14H2,(H,32,39)(H,33,36,40)/t23-/m0/s1
InChIKeyAGMJOPGTQYKYQI-QHCPKHFHSA-N
MW569.51 g/mol
LogP4.19
Rot. Bonds9

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

(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (PubChem CID 136970074) has the molecular formula C25H25F6N7O2 and a molecular weight of 569.51 g/mol. Its IUPAC name is (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
PubChem CID136970074
Molecular FormulaC25H25F6N7O2
Molecular Weight569.51 g/mol
Exact Mass569.20
IUPAC Name(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
SMILESO=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O
InChIInChI=1S/C25H25F6N7O2/c26-24(27,28)11-2-1-3-15-6-8-17(9-7-15)23(25(29,30)31)13-18(19-10-12-37(34-19)14-16-4-5-16)20(21(39)32-23)38-22(40)33-35-36-38/h6-10,12,16H,1-5,11,13-14H2,(H,32,39)(H,33,36,40)/t23-/m0/s1
InChIKeyAGMJOPGTQYKYQI-QHCPKHFHSA-N
XLogP4.19
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 54.19
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]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one with MolForge

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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
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 11
CID 136970064
US10093650, Example 13
CID 136970072
US10093650, Example 10
CID 137477506
N'-{(1E,2E)-2-methyl-3-[4-(propan-2-yl)phenyl]prop-2-en-1-ylidene}-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 6889727
US10329273, Example 17
CID 137553938
US10093650, Example 17
CID 136970069
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]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (CID 136970074) is (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one is O=C1N[C@@](c2ccc(CCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nn[nH]c1=O.
What is the InChIKey of (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
The InChIKey is AGMJOPGTQYKYQI-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25F6N7O2/c26-24(27,28)11-2-1-3-15-6-8-17(9-7-15)23(25(29,30)31)13-18(19-10-12-37(34-19)14-16-4-5-16)20(21(39)32-23)38-22(40)33-35-36-38/h6-10,12,16H,1-5,11,13-14H2,(H,32,39)(H,33,36,40)/t23-/m0/s1.
What are the key properties of (2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one has a molecular weight of 569.51 g/mol, XLogP of 4.19, 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]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one is sourced from PubChem (CID 136970074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).