2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide

C21H20F4N6O2S — CID 89194068

IUPAC2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide
SMILESCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4c(c3s2)CNN4)ccc1F
InChIInChI=1S/C21H20F4N6O2S/c1-20(2,30-9-4-5-13(22)10(6-9)17(32)26-3)18(33)29-19-28-15-12(21(23,24)25)7-14-11(8-27-31-14)16(15)34-19/h4-7,27,30-31H,8H2,1-3H3,(H,26,32)(H,28,29,33)
InChIKeyKSLYXEVJRQQUDR-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.07
Rot. Bonds5

About 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide

2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide (PubChem CID 89194068) has the molecular formula C21H20F4N6O2S and a molecular weight of 496.49 g/mol. Its IUPAC name is 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide
PubChem CID89194068
Molecular FormulaC21H20F4N6O2S
Molecular Weight496.49 g/mol
Exact Mass496.13
IUPAC Name2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide
SMILESCNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4c(c3s2)CNN4)ccc1F
InChIInChI=1S/C21H20F4N6O2S/c1-20(2,30-9-4-5-13(22)10(6-9)17(32)26-3)18(33)29-19-28-15-12(21(23,24)25)7-14-11(8-27-31-14)16(15)34-19/h4-7,27,30-31H,8H2,1-3H3,(H,26,32)(H,28,29,33)
InChIKeyKSLYXEVJRQQUDR-UHFFFAOYSA-N
XLogP4.07
TPSA107.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide (CID 89194068) is 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide is CNC(=O)c1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4c(c3s2)CNN4)ccc1F.
What is the InChIKey of 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide?
The InChIKey is KSLYXEVJRQQUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O2S/c1-20(2,30-9-4-5-13(22)10(6-9)17(32)26-3)18(33)29-19-28-15-12(21(23,24)25)7-14-11(8-27-31-14)16(15)34-19/h4-7,27,30-31H,8H2,1-3H3,(H,26,32)(H,28,29,33).
What are the key properties of 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide?
2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide has a molecular weight of 496.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-5-[[2-methyl-1-oxo-1-[[4-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl]amino]propan-2-yl]amino]benzamide is sourced from PubChem (CID 89194068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).