1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

C30H29F3N4O — CID 59726616

IUPAC1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(CCC(C)C)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C30H29F3N4O/c1-19(2)10-11-36-17-25(16-35-36)22-6-5-7-23(13-22)28-14-27(30(31,32)33)26(15-34)29(38)37(28)18-24-9-8-20(3)12-21(24)4/h5-9,12-14,16-17,19H,10-11,18H2,1-4H3
InChIKeyCDRAAOOPTHWDAN-UHFFFAOYSA-N
MW518.58 g/mol
LogP6.98
Rot. Bonds7

About 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59726616) has the molecular formula C30H29F3N4O and a molecular weight of 518.58 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59726616
Molecular FormulaC30H29F3N4O
Molecular Weight518.58 g/mol
Exact Mass518.23
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3cccc(-c4cnn(CCC(C)C)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C30H29F3N4O/c1-19(2)10-11-36-17-25(16-35-36)22-6-5-7-23(13-22)28-14-27(30(31,32)33)26(15-34)29(38)37(28)18-24-9-8-20(3)12-21(24)4/h5-9,12-14,16-17,19H,10-11,18H2,1-4H3
InChIKeyCDRAAOOPTHWDAN-UHFFFAOYSA-N
XLogP6.98
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59726616) is 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3cccc(-c4cnn(CCC(C)C)c4)c3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CDRAAOOPTHWDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O/c1-19(2)10-11-36-17-25(16-35-36)22-6-5-7-23(13-22)28-14-27(30(31,32)33)26(15-34)29(38)37(28)18-24-9-8-20(3)12-21(24)4/h5-9,12-14,16-17,19H,10-11,18H2,1-4H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 518.58 g/mol, XLogP of 6.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-6-[3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-2-oxo-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59726616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).