6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide

C22H21F3N4O4S — CID 46540347

IUPAC6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(OC(F)(F)F)c3)c12
InChIInChI=1S/C22H21F3N4O4S/c1-12-19-17(21(30)26-14-3-2-4-16(9-14)33-22(23,24)25)10-18(13-5-6-13)27-20(19)29(28-12)15-7-8-34(31,32)11-15/h2-4,9-10,13,15H,5-8,11H2,1H3,(H,26,30)
InChIKeyJBMGEECGMCBHON-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.13
Rot. Bonds5

About 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide

6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 46540347) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID46540347
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(OC(F)(F)F)c3)c12
InChIInChI=1S/C22H21F3N4O4S/c1-12-19-17(21(30)26-14-3-2-4-16(9-14)33-22(23,24)25)10-18(13-5-6-13)27-20(19)29(28-12)15-7-8-34(31,32)11-15/h2-4,9-10,13,15H,5-8,11H2,1H3,(H,26,30)
InChIKeyJBMGEECGMCBHON-UHFFFAOYSA-N
XLogP4.13
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide (CID 46540347) is 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide is Cc1nn(C2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)Nc3cccc(OC(F)(F)F)c3)c12.
What is the InChIKey of 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is JBMGEECGMCBHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-12-19-17(21(30)26-14-3-2-4-16(9-14)33-22(23,24)25)10-18(13-5-6-13)27-20(19)29(28-12)15-7-8-34(31,32)11-15/h2-4,9-10,13,15H,5-8,11H2,1H3,(H,26,30).
What are the key properties of 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide?
6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 46540347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).