3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide

C24H26F2N4O5S — CID 162358931

IUPAC3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(CC4CCOCC4)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C24H26F2N4O5S/c1-24(13-36(32,33)14-24)28-22(31)17-10-19-21(27-11-17)20(16-3-2-4-18(9-16)35-23(25)26)29-30(19)12-15-5-7-34-8-6-15/h2-4,9-11,15,23H,5-8,12-14H2,1H3,(H,28,31)
InChIKeyDEXKBWXZKJPKJG-UHFFFAOYSA-N
MW520.56 g/mol
LogP3.04
Rot. Bonds7

About 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358931) has the molecular formula C24H26F2N4O5S and a molecular weight of 520.56 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358931
Molecular FormulaC24H26F2N4O5S
Molecular Weight520.56 g/mol
Exact Mass520.16
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(CC4CCOCC4)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C24H26F2N4O5S/c1-24(13-36(32,33)14-24)28-22(31)17-10-19-21(27-11-17)20(16-3-2-4-18(9-16)35-23(25)26)29-30(19)12-15-5-7-34-8-6-15/h2-4,9-11,15,23H,5-8,12-14H2,1H3,(H,28,31)
InChIKeyDEXKBWXZKJPKJG-UHFFFAOYSA-N
XLogP3.04
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358931) is 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide is CC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(CC4CCOCC4)c3c2)CS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is DEXKBWXZKJPKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O5S/c1-24(13-36(32,33)14-24)28-22(31)17-10-19-21(27-11-17)20(16-3-2-4-18(9-16)35-23(25)26)29-30(19)12-15-5-7-34-8-6-15/h2-4,9-11,15,23H,5-8,12-14H2,1H3,(H,28,31).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-(oxan-4-ylmethyl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).