(2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol

C19H22F2N6O2 — CID 118324536

IUPAC(2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cn([C@H](C)[C@](C)(O)CO)nn2)c1
InChIInChI=1S/C19H22F2N6O2/c1-11-6-13(16-9-27(26-25-16)12(2)19(3,29)10-28)8-14(7-11)23-18-22-5-4-15(24-18)17(20)21/h4-9,12,17,28-29H,10H2,1-3H3,(H,22,23,24)/t12-,19-/m1/s1
InChIKeyFQLMBXATIRNQER-CWTRNNRKSA-N
MW404.42 g/mol
LogP3.03
Rot. Bonds7

About (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol

(2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol (PubChem CID 118324536) has the molecular formula C19H22F2N6O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol
PubChem CID118324536
Molecular FormulaC19H22F2N6O2
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC Name(2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cn([C@H](C)[C@](C)(O)CO)nn2)c1
InChIInChI=1S/C19H22F2N6O2/c1-11-6-13(16-9-27(26-25-16)12(2)19(3,29)10-28)8-14(7-11)23-18-22-5-4-15(24-18)17(20)21/h4-9,12,17,28-29H,10H2,1-3H3,(H,22,23,24)/t12-,19-/m1/s1
InChIKeyFQLMBXATIRNQER-CWTRNNRKSA-N
XLogP3.03
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
CID 118208597
3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-1,1,1-trifluoro-2-methylpropan-2-ol
CID 118208528
[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
(3R)-3-hydroxy-4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]butanenitrile
CID 118324659
4-(1-fluoroethyl)-N-[3-methyl-5-[1-(2-methylprop-2-enyl)pyrazol-4-yl]phenyl]pyrimidin-2-amine
CID 118208622
N-tert-butyl-2-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]triazol-1-yl]acetamide
CID 118324632
(2S)-3-[4-[3-[[4-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]propane-1,2-diol
CID 118324587
N-[3-methyl-5-[1-(2-methylsulfonylethyl)triazol-4-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118324699
N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide
CID 118208660

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol?
The IUPAC name of (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol (CID 118324536) is (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol?
The canonical SMILES for (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol is Cc1cc(Nc2nccc(C(F)F)n2)cc(-c2cn([C@H](C)[C@](C)(O)CO)nn2)c1.
What is the InChIKey of (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol?
The InChIKey is FQLMBXATIRNQER-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H22F2N6O2/c1-11-6-13(16-9-27(26-25-16)12(2)19(3,29)10-28)8-14(7-11)23-18-22-5-4-15(24-18)17(20)21/h4-9,12,17,28-29H,10H2,1-3H3,(H,22,23,24)/t12-,19-/m1/s1.
What are the key properties of (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol?
(2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol has a molecular weight of 404.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]triazol-1-yl]-2-methylbutane-1,2-diol is sourced from PubChem (CID 118324536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).