(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one

C19H18F2N6O2 — CID 118208970

IUPAC(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(C[C@@H]3CNC(=O)O3)c2)c1
InChIInChI=1S/C19H18F2N6O2/c1-11-4-12(13-7-24-27(9-13)10-15-8-23-19(28)29-15)6-14(5-11)25-18-22-3-2-16(26-18)17(20)21/h2-7,9,15,17H,8,10H2,1H3,(H,23,28)(H,22,25,26)/t15-/m0/s1
InChIKeyCSMNMESVGXGBNG-HNNXBMFYSA-N
MW400.39 g/mol
LogP3.44
Rot. Bonds6

About (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one

(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 118208970) has the molecular formula C19H18F2N6O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID118208970
Molecular FormulaC19H18F2N6O2
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC Name(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(C[C@@H]3CNC(=O)O3)c2)c1
InChIInChI=1S/C19H18F2N6O2/c1-11-4-12(13-7-24-27(9-13)10-15-8-23-19(28)29-15)6-14(5-11)25-18-22-3-2-16(26-18)17(20)21/h2-7,9,15,17H,8,10H2,1H3,(H,23,28)(H,22,25,26)/t15-/m0/s1
InChIKeyCSMNMESVGXGBNG-HNNXBMFYSA-N
XLogP3.44
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[[4-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 72706807
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
(5S)-5-[[4-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 118208940
N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide
CID 118208660
(2R)-1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2,3-dimethylbutane-2,3-diol
CID 118208597
[1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-2-methylpropan-2-yl]carbamic acid
CID 118208533
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]pentane-2,4-diol
CID 118208661
4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol
CID 135340479
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 118208818
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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one (CID 118208970) is (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one is Cc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(C[C@@H]3CNC(=O)O3)c2)c1.
What is the InChIKey of (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is CSMNMESVGXGBNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18F2N6O2/c1-11-4-12(13-7-24-27(9-13)10-15-8-23-19(28)29-15)6-14(5-11)25-18-22-3-2-16(26-18)17(20)21/h2-7,9,15,17H,8,10H2,1H3,(H,23,28)(H,22,25,26)/t15-/m0/s1.
What are the key properties of (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one?
(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 400.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 118208970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).