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

C25H21F3N4O4S — CID 162359085

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-12-20-22(29-13-16)21(15-3-2-4-19(11-15)36-24(27)28)31-32(20)18-7-5-17(26)6-8-18/h2-8,11-13,24H,9-10,14H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyXXTJAMOHWXZZFV-VWLOTQADSA-N
MW530.53 g/mol
LogP4.14
Rot. Bonds6

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

3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359085) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359085
Molecular FormulaC25H21F3N4O4S
Molecular Weight530.53 g/mol
Exact Mass530.12
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESC[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1
InChIInChI=1S/C25H21F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-12-20-22(29-13-16)21(15-3-2-4-19(11-15)36-24(27)28)31-32(20)18-7-5-17(26)6-8-18/h2-8,11-13,24H,9-10,14H2,1H3,(H,30,33)/t25-/m0/s1
InChIKeyXXTJAMOHWXZZFV-VWLOTQADSA-N
XLogP4.14
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11787810, Example 113
CID 162358878
US11787810, Example 38
CID 162358848
US11787810, Example 31
CID 162358855
US11787810, Example 26
CID 162358896
US11787810, Example 44
CID 162358898
US11787810, Example 43
CID 162358901
US11787810, Example 88
CID 162358905
US11787810, Example 116
CID 162358916
US11787810, Example 51
CID 162358920
US11787810, Example 60a
CID 162358921
US11787810, Example 67a
CID 162358922
US11787810, Example 28
CID 162358924

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359085) is 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide is C[C@]1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(-c4ccc(F)cc4)c3c2)CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is XXTJAMOHWXZZFV-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-25(9-10-37(34,35)14-25)30-23(33)16-12-20-22(29-13-16)21(15-3-2-4-19(11-15)36-24(27)28)31-32(20)18-7-5-17(26)6-8-18/h2-8,11-13,24H,9-10,14H2,1H3,(H,30,33)/t25-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(4-fluorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).