(2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol

C21H22F3N5O2 — CID 118209015

IUPAC(2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(C[C@@H]3OCCCC3O)c2)c1
InChIInChI=1S/C21H22F3N5O2/c1-13-7-14(15-10-26-29(11-15)12-18-17(30)3-2-6-31-18)9-16(8-13)27-20-25-5-4-19(28-20)21(22,23)24/h4-5,7-11,17-18,30H,2-3,6,12H2,1H3,(H,25,27,28)/t17?,18-/m0/s1
InChIKeyPZOYIJISCBSXCH-ZVAWYAOSSA-N
MW433.43 g/mol
LogP3.95
Rot. Bonds5

About (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol

(2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol (PubChem CID 118209015) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol
PubChem CID118209015
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name(2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(C[C@@H]3OCCCC3O)c2)c1
InChIInChI=1S/C21H22F3N5O2/c1-13-7-14(15-10-26-29(11-15)12-18-17(30)3-2-6-31-18)9-16(8-13)27-20-25-5-4-19(28-20)21(22,23)24/h4-5,7-11,17-18,30H,2-3,6,12H2,1H3,(H,25,27,28)/t17?,18-/m0/s1
InChIKeyPZOYIJISCBSXCH-ZVAWYAOSSA-N
XLogP3.95
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]cyclobutan-1-ol
CID 118208884
trans-(1S,2S)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1,2-diol
CID 118209001
(5S)-5-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 72706611
5-methyl-4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 118208468
N-[3-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208929
N-[3-methyl-5-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118208830
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 118208617
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 72706482
2-hydroxy-N-(2-hydroxyethyl)-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 123679518
2,2-bis[(1R)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]ethyl]oxan-4-ol
CID 118208560
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol?
The IUPAC name of (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol (CID 118209015) is (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol?
The canonical SMILES for (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnn(C[C@@H]3OCCCC3O)c2)c1.
What is the InChIKey of (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol?
The InChIKey is PZOYIJISCBSXCH-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-13-7-14(15-10-26-29(11-15)12-18-17(30)3-2-6-31-18)9-16(8-13)27-20-25-5-4-19(28-20)21(22,23)24/h4-5,7-11,17-18,30H,2-3,6,12H2,1H3,(H,25,27,28)/t17?,18-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol?
(2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol has a molecular weight of 433.43 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]methyl]oxan-3-ol is sourced from PubChem (CID 118209015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).