1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide

C18H18F4N4O3S — CID 86878531

IUPAC1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1nn(C)c2ncc(S(=O)(=O)Nc3cccc(COCC(F)(F)C(F)F)c3)cc12
InChIInChI=1S/C18H18F4N4O3S/c1-11-15-7-14(8-23-16(15)26(2)24-11)30(27,28)25-13-5-3-4-12(6-13)9-29-10-18(21,22)17(19)20/h3-8,17,25H,9-10H2,1-2H3
InChIKeyZZYGGOQGGNANCX-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.49
Rot. Bonds8

About 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide

1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide (PubChem CID 86878531) has the molecular formula C18H18F4N4O3S and a molecular weight of 446.43 g/mol. Its IUPAC name is 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide.

Molecular Properties

Compound Name1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide
PubChem CID86878531
Molecular FormulaC18H18F4N4O3S
Molecular Weight446.43 g/mol
Exact Mass446.10
IUPAC Name1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide
SMILESCc1nn(C)c2ncc(S(=O)(=O)Nc3cccc(COCC(F)(F)C(F)F)c3)cc12
InChIInChI=1S/C18H18F4N4O3S/c1-11-15-7-14(8-23-16(15)26(2)24-11)30(27,28)25-13-5-3-4-12(6-13)9-29-10-18(21,22)17(19)20/h3-8,17,25H,9-10H2,1-2H3
InChIKeyZZYGGOQGGNANCX-UHFFFAOYSA-N
XLogP3.49
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide?
The IUPAC name of 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide (CID 86878531) is 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide.
What is the SMILES notation for 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide?
The canonical SMILES for 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide is Cc1nn(C)c2ncc(S(=O)(=O)Nc3cccc(COCC(F)(F)C(F)F)c3)cc12.
What is the InChIKey of 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide?
The InChIKey is ZZYGGOQGGNANCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O3S/c1-11-15-7-14(8-23-16(15)26(2)24-11)30(27,28)25-13-5-3-4-12(6-13)9-29-10-18(21,22)17(19)20/h3-8,17,25H,9-10H2,1-2H3.
What are the key properties of 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide?
1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide has a molecular weight of 446.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrazolo[5,4-b]pyridine-5-sulfonamide is sourced from PubChem (CID 86878531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).