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

C22H22F2N4O5S — CID 162358905

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CC(O)C4)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C22H22F2N4O5S/c1-22(10-34(31,32)11-22)26-20(30)13-6-17-19(25-9-13)18(27-28(17)14-7-15(29)8-14)12-3-2-4-16(5-12)33-21(23)24/h2-6,9,14-15,21,29H,7-8,10-11H2,1H3,(H,26,30)
InChIKeyWVJBHWDOQOLGMG-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.31
Rot. Bonds6

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

3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358905) has the molecular formula C22H22F2N4O5S and a molecular weight of 492.50 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358905
Molecular FormulaC22H22F2N4O5S
Molecular Weight492.50 g/mol
Exact Mass492.13
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CC(O)C4)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C22H22F2N4O5S/c1-22(10-34(31,32)11-22)26-20(30)13-6-17-19(25-9-13)18(27-28(17)14-7-15(29)8-14)12-3-2-4-16(5-12)33-21(23)24/h2-6,9,14-15,21,29H,7-8,10-11H2,1H3,(H,26,30)
InChIKeyWVJBHWDOQOLGMG-UHFFFAOYSA-N
XLogP2.31
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358905) is 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is CC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CC(O)C4)c3c2)CS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is WVJBHWDOQOLGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O5S/c1-22(10-34(31,32)11-22)26-20(30)13-6-17-19(25-9-13)18(27-28(17)14-7-15(29)8-14)12-3-2-4-16(5-12)33-21(23)24/h2-6,9,14-15,21,29H,7-8,10-11H2,1H3,(H,26,30).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(3-hydroxycyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).