4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol

C21H23F2N5O3S — CID 135340479

IUPAC4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(CC3(O)CCS(=O)(=O)CC3)c2)c1
InChIInChI=1S/C21H23F2N5O3S/c1-14-8-15(10-17(9-14)26-20-24-5-2-18(27-20)19(22)23)16-11-25-28(12-16)13-21(29)3-6-32(30,31)7-4-21/h2,5,8-12,19,29H,3-4,6-7,13H2,1H3,(H,24,26,27)
InChIKeyDZIZBZBOZFAUIM-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.27
Rot. Bonds6

About 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol

4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol (PubChem CID 135340479) has the molecular formula C21H23F2N5O3S and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol
PubChem CID135340479
Molecular FormulaC21H23F2N5O3S
Molecular Weight463.51 g/mol
Exact Mass463.15
IUPAC Name4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol
SMILESCc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(CC3(O)CCS(=O)(=O)CC3)c2)c1
InChIInChI=1S/C21H23F2N5O3S/c1-14-8-15(10-17(9-14)26-20-24-5-2-18(27-20)19(22)23)16-11-25-28(12-16)13-21(29)3-6-32(30,31)7-4-21/h2,5,8-12,19,29H,3-4,6-7,13H2,1H3,(H,24,26,27)
InChIKeyDZIZBZBOZFAUIM-UHFFFAOYSA-N
XLogP3.27
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
(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
N-[2-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]ethyl]cyclopropanecarboxamide
CID 118208660
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]pentane-2,4-diol
CID 118208661
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
1-[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 118208818
(5S)-5-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 118208970
4-(1-fluoroethyl)-N-[3-methyl-5-[1-(2-methylprop-2-enyl)pyrazol-4-yl]phenyl]pyrimidin-2-amine
CID 118208622
2-hydroxy-3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]propanamide
CID 118208860
(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 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol?
The IUPAC name of 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol (CID 135340479) is 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol?
The canonical SMILES for 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol is Cc1cc(Nc2nccc(C(F)F)n2)cc(-c2cnn(CC3(O)CCS(=O)(=O)CC3)c2)c1.
What is the InChIKey of 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol?
The InChIKey is DZIZBZBOZFAUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3S/c1-14-8-15(10-17(9-14)26-20-24-5-2-18(27-20)19(22)23)16-11-25-28(12-16)13-21(29)3-6-32(30,31)7-4-21/h2,5,8-12,19,29H,3-4,6-7,13H2,1H3,(H,24,26,27).
What are the key properties of 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol?
4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol has a molecular weight of 463.51 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-5-methylphenyl]pyrazol-1-yl]methyl]-1,1-dioxothian-4-ol is sourced from PubChem (CID 135340479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).