3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile

C20H19F3N6O — CID 118208617

IUPAC3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(CC(C)(O)CC#N)c2)c1
InChIInChI=1S/C20H19F3N6O/c1-13-7-14(15-10-26-29(11-15)12-19(2,30)4-5-24)9-16(8-13)27-18-25-6-3-17(28-18)20(21,22)23/h3,6-11,30H,4,12H2,1-2H3,(H,25,27,28)
InChIKeyDBNJOTALNRTMMG-UHFFFAOYSA-N
MW416.41 g/mol
LogP4.08
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile

3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile (PubChem CID 118208617) has the molecular formula C20H19F3N6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
PubChem CID118208617
Molecular FormulaC20H19F3N6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(CC(C)(O)CC#N)c2)c1
InChIInChI=1S/C20H19F3N6O/c1-13-7-14(15-10-26-29(11-15)12-19(2,30)4-5-24)9-16(8-13)27-18-25-6-3-17(28-18)20(21,22)23/h3,6-11,30H,4,12H2,1-2H3,(H,25,27,28)
InChIKeyDBNJOTALNRTMMG-UHFFFAOYSA-N
XLogP4.08
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 72706482
(2S)-1-[4-[3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
CID 118208620
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]cyclobutan-1-ol
CID 118208884
(2R,3S)-2-methyl-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butane-1,2-diol
CID 118208593
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 123679518
N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208830
1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]-3-phenoxypropan-2-ol
CID 118208764
3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 118208528
(2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol
CID 118209015
(2S)-2-hydroxy-N-(3-methoxypropyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208488

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile (CID 118208617) is 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(CC(C)(O)CC#N)c2)c1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile?
The InChIKey is DBNJOTALNRTMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O/c1-13-7-14(15-10-26-29(11-15)12-19(2,30)4-5-24)9-16(8-13)27-18-25-6-3-17(28-18)20(21,22)23/h3,6-11,30H,4,12H2,1-2H3,(H,25,27,28).
What are the key properties of 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile?
3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile has a molecular weight of 416.41 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 118208617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).