3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

C18H18F3N5O3S — CID 55896598

IUPAC3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)n1ncc2cc(NS(=O)(=O)c3cccc(C(=O)NCC(F)(F)F)c3)cnc21
InChIInChI=1S/C18H18F3N5O3S/c1-11(2)26-16-13(8-24-26)6-14(9-22-16)25-30(28,29)15-5-3-4-12(7-15)17(27)23-10-18(19,20)21/h3-9,11,25H,10H2,1-2H3,(H,23,27)
InChIKeyNRCJEGKLJOOKPF-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.11
Rot. Bonds6

About 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 55896598) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID55896598
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)n1ncc2cc(NS(=O)(=O)c3cccc(C(=O)NCC(F)(F)F)c3)cnc21
InChIInChI=1S/C18H18F3N5O3S/c1-11(2)26-16-13(8-24-26)6-14(9-22-16)25-30(28,29)15-5-3-4-12(7-15)17(27)23-10-18(19,20)21/h3-9,11,25H,10H2,1-2H3,(H,23,27)
InChIKeyNRCJEGKLJOOKPF-UHFFFAOYSA-N
XLogP3.11
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonamido)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 26956441
3-(ethylsulfamoyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 38714189
3-[[4-(propan-2-ylsulfamoyl)phenyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55879590
3-[(6-methoxy-3-pyridinyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 47062724
3-(diethylsulfamoyl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 27693406
3,4-dichloro-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzenesulfonamide
CID 39344423
3,4-dimethoxy-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzenesulfonamide
CID 39344439
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethoxy)phenyl]sulfamoyl]benzamide
CID 52699404
3-[(2-methoxy-3-pyridinyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 55901843
3-[(2-bromophenyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 60532880
3-[(2-amino-2-methylpropyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119988475

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 55896598) is 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is CC(C)n1ncc2cc(NS(=O)(=O)c3cccc(C(=O)NCC(F)(F)F)c3)cnc21.
What is the InChIKey of 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is NRCJEGKLJOOKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-11(2)26-16-13(8-24-26)6-14(9-22-16)25-30(28,29)15-5-3-4-12(7-15)17(27)23-10-18(19,20)21/h3-9,11,25H,10H2,1-2H3,(H,23,27).
What are the key properties of 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 441.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 55896598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).