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

C24H26F2N4O5S — CID 162359128

IUPAC3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCCOC4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C24H26F2N4O5S/c1-24(7-9-36(32,33)14-24)28-22(31)16-11-19-21(27-12-16)20(29-30(19)17-5-3-8-34-13-17)15-4-2-6-18(10-15)35-23(25)26/h2,4,6,10-12,17,23H,3,5,7-9,13-14H2,1H3,(H,28,31)/t17?,24-/m0/s1
InChIKeyGFRUSTVLERJKST-UCSBTNPJSA-N
MW520.56 g/mol
LogP3.36
Rot. Bonds6

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

3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359128) has the molecular formula C24H26F2N4O5S and a molecular weight of 520.56 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359128
Molecular FormulaC24H26F2N4O5S
Molecular Weight520.56 g/mol
Exact Mass520.16
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCCOC4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C24H26F2N4O5S/c1-24(7-9-36(32,33)14-24)28-22(31)16-11-19-21(27-12-16)20(29-30(19)17-5-3-8-34-13-17)15-4-2-6-18(10-15)35-23(25)26/h2,4,6,10-12,17,23H,3,5,7-9,13-14H2,1H3,(H,28,31)/t17?,24-/m0/s1
InChIKeyGFRUSTVLERJKST-UCSBTNPJSA-N
XLogP3.36
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359128) is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCCOC4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is GFRUSTVLERJKST-UCSBTNPJSA-N. The full InChI is InChI=1S/C24H26F2N4O5S/c1-24(7-9-36(32,33)14-24)28-22(31)16-11-19-21(27-12-16)20(29-30(19)17-5-3-8-34-13-17)15-4-2-6-18(10-15)35-23(25)26/h2,4,6,10-12,17,23H,3,5,7-9,13-14H2,1H3,(H,28,31)/t17?,24-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 3.36, 6 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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).