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

C23H24F2N4O5S — CID 162358921

IUPAC3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOC4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C23H24F2N4O5S/c1-23(6-8-35(31,32)13-23)27-21(30)15-10-18-20(26-11-15)19(28-29(18)16-5-7-33-12-16)14-3-2-4-17(9-14)34-22(24)25/h2-4,9-11,16,22H,5-8,12-13H2,1H3,(H,27,30)/t16?,23-/m0/s1
InChIKeyUHTUHBYLACQMFY-KESSSICBSA-N
MW506.53 g/mol
LogP2.97
Rot. Bonds6

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

3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358921) has the molecular formula C23H24F2N4O5S and a molecular weight of 506.53 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-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-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358921
Molecular FormulaC23H24F2N4O5S
Molecular Weight506.53 g/mol
Exact Mass506.14
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOC4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C23H24F2N4O5S/c1-23(6-8-35(31,32)13-23)27-21(30)15-10-18-20(26-11-15)19(28-29(18)16-5-7-33-12-16)14-3-2-4-17(9-14)34-22(24)25/h2-4,9-11,16,22H,5-8,12-13H2,1H3,(H,27,30)/t16?,23-/m0/s1
InChIKeyUHTUHBYLACQMFY-KESSSICBSA-N
XLogP2.97
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 52.97
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-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-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-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358921) is 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-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-(oxolan-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-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOC4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is UHTUHBYLACQMFY-KESSSICBSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c1-23(6-8-35(31,32)13-23)27-21(30)15-10-18-20(26-11-15)19(28-29(18)16-5-7-33-12-16)14-3-2-4-17(9-14)34-22(24)25/h2-4,9-11,16,22H,5-8,12-13H2,1H3,(H,27,30)/t16?,23-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-1-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 2.97, 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-(oxolan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).