(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol

C21H25F2N5O2 — CID 118208597

IUPAC(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(C[C@@](C)(O)C(C)(C)O)c2)c1
InChIInChI=1S/C21H25F2N5O2/c1-13-7-14(15-10-25-28(11-15)12-21(4,30)20(2,3)29)9-16(8-13)26-19-24-6-5-17(27-19)18(22)23/h5-11,18,29-30H,12H2,1-4H3,(H,24,26,27)/t21-/m1/s1
InChIKeyHMAHGLXRMTWVFZ-OAQYLSRUSA-N
MW417.46 g/mol
LogP3.85
Rot. Bonds7

About (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol

(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol (PubChem CID 118208597) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol.

Molecular Properties

Compound Name(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
PubChem CID118208597
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(C[C@@](C)(O)C(C)(C)O)c2)c1
InChIInChI=1S/C21H25F2N5O2/c1-13-7-14(15-10-25-28(11-15)12-21(4,30)20(2,3)29)9-16(8-13)26-19-24-6-5-17(27-19)18(22)23/h5-11,18,29-30H,12H2,1-4H3,(H,24,26,27)/t21-/m1/s1
InChIKeyHMAHGLXRMTWVFZ-OAQYLSRUSA-N
XLogP3.85
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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)-1-[4-[3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
CID 118208620
[1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid
CID 118208533
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]pentane-2,4-diol
CID 118208661
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 118208818
N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide
CID 118208660
4-(1-fluoroethyl)-N-[3-methyl-5-[1-(2-methylprop-2-enyl)pyrazol-4-yl]phenyl]pyrimidin-2-amine
CID 118208622
5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 118208578
4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol
CID 135340479
(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 118208970
3-hydroxy-3-methyl-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]butanenitrile
CID 118208617
(2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol
CID 118324536

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol?
The IUPAC name of (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol (CID 118208597) is (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol.
What is the SMILES notation for (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol?
The canonical SMILES for (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol is Cc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(C[C@@](C)(O)C(C)(C)O)c2)c1.
What is the InChIKey of (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol?
The InChIKey is HMAHGLXRMTWVFZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-13-7-14(15-10-25-28(11-15)12-21(4,30)20(2,3)29)9-16(8-13)26-19-24-6-5-17(27-19)18(22)23/h5-11,18,29-30H,12H2,1-4H3,(H,24,26,27)/t21-/m1/s1.
What are the key properties of (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol?
(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol has a molecular weight of 417.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol is sourced from PubChem (CID 118208597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).