3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C25H28F2N4O5S — CID 162359314

IUPAC3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-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([C@H]4CCOC(C)(C)C4)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C25H28F2N4O5S/c1-24(2)11-17(7-8-35-24)31-19-10-16(22(32)29-25(3)13-37(33,34)14-25)12-28-21(19)20(30-31)15-5-4-6-18(9-15)36-23(26)27/h4-6,9-10,12,17,23H,7-8,11,13-14H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyGAFLEPHCFTXZAS-KRWDZBQOSA-N
MW534.59 g/mol
LogP3.75
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359314) has the molecular formula C25H28F2N4O5S and a molecular weight of 534.59 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359314
Molecular FormulaC25H28F2N4O5S
Molecular Weight534.59 g/mol
Exact Mass534.17
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-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([C@H]4CCOC(C)(C)C4)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C25H28F2N4O5S/c1-24(2)11-17(7-8-35-24)31-19-10-16(22(32)29-25(3)13-37(33,34)14-25)12-28-21(19)20(30-31)15-5-4-6-18(9-15)36-23(26)27/h4-6,9-10,12,17,23H,7-8,11,13-14H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyGAFLEPHCFTXZAS-KRWDZBQOSA-N
XLogP3.75
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.75
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]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359314) is 3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-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-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-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([C@H]4CCOC(C)(C)C4)c3c2)CS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is GAFLEPHCFTXZAS-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28F2N4O5S/c1-24(2)11-17(7-8-35-24)31-19-10-16(22(32)29-25(3)13-37(33,34)14-25)12-28-21(19)20(30-31)15-5-4-6-18(9-15)36-23(26)27/h4-6,9-10,12,17,23H,7-8,11,13-14H2,1-3H3,(H,29,32)/t17-/m0/s1.
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 3.75, 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]-1-[(4S)-2,2-dimethyloxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).