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

C24H23F5N4O5S — CID 162358959

IUPAC3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOCC4C(F)(F)F)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C24H23F5N4O5S/c1-23(11-39(35,36)12-23)31-21(34)14-8-18-20(30-9-14)19(13-3-2-4-15(7-13)38-22(25)26)32-33(18)17-5-6-37-10-16(17)24(27,28)29/h2-4,7-9,16-17,22H,5-6,10-12H2,1H3,(H,31,34)
InChIKeyVLIXTLSXXLUBFB-UHFFFAOYSA-N
MW574.53 g/mol
LogP3.76
Rot. Bonds6

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

3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358959) has the molecular formula C24H23F5N4O5S and a molecular weight of 574.53 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358959
Molecular FormulaC24H23F5N4O5S
Molecular Weight574.53 g/mol
Exact Mass574.13
IUPAC Name3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOCC4C(F)(F)F)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C24H23F5N4O5S/c1-23(11-39(35,36)12-23)31-21(34)14-8-18-20(30-9-14)19(13-3-2-4-15(7-13)38-22(25)26)32-33(18)17-5-6-37-10-16(17)24(27,28)29/h2-4,7-9,16-17,22H,5-6,10-12H2,1H3,(H,31,34)
InChIKeyVLIXTLSXXLUBFB-UHFFFAOYSA-N
XLogP3.76
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 53.76
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-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358959) is 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide is CC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOCC4C(F)(F)F)c3c2)CS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is VLIXTLSXXLUBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O5S/c1-23(11-39(35,36)12-23)31-21(34)14-8-18-20(30-9-14)19(13-3-2-4-15(7-13)38-22(25)26)32-33(18)17-5-6-37-10-16(17)24(27,28)29/h2-4,7-9,16-17,22H,5-6,10-12H2,1H3,(H,31,34).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 574.53 g/mol, XLogP of 3.76, 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-(3-methyl-1,1-dioxothietan-3-yl)-1-[3-(trifluoromethyl)oxan-4-yl]pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).