3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

C23H24F4N4O4S — CID 162359232

IUPAC3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)(F)F)ccc2F)c2ncc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H24F4N4O4S/c1-13(2)31-18-10-14(21(32)29-22(3)6-8-36(33,34)9-7-22)12-28-20(18)19(30-31)16-11-15(4-5-17(16)24)35-23(25,26)27/h4-5,10-13H,6-9H2,1-3H3,(H,29,32)
InChIKeyYHTSXQLKWTWZNI-UHFFFAOYSA-N
MW528.53 g/mol
LogP4.41
Rot. Bonds5

About 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359232) has the molecular formula C23H24F4N4O4S and a molecular weight of 528.53 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359232
Molecular FormulaC23H24F4N4O4S
Molecular Weight528.53 g/mol
Exact Mass528.15
IUPAC Name3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cc(OC(F)(F)F)ccc2F)c2ncc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21
InChIInChI=1S/C23H24F4N4O4S/c1-13(2)31-18-10-14(21(32)29-22(3)6-8-36(33,34)9-7-22)12-28-20(18)19(30-31)16-11-15(4-5-17(16)24)35-23(25,26)27/h4-5,10-13H,6-9H2,1-3H3,(H,29,32)
InChIKeyYHTSXQLKWTWZNI-UHFFFAOYSA-N
XLogP4.41
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.53
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359232) is 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is CC(C)n1nc(-c2cc(OC(F)(F)F)ccc2F)c2ncc(C(=O)NC3(C)CCS(=O)(=O)CC3)cc21.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is YHTSXQLKWTWZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O4S/c1-13(2)31-18-10-14(21(32)29-22(3)6-8-36(33,34)9-7-22)12-28-20(18)19(30-31)16-11-15(4-5-17(16)24)35-23(25,26)27/h4-5,10-13H,6-9H2,1-3H3,(H,29,32).
What are the key properties of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 528.53 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-N-(4-methyl-1,1-dioxothian-4-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).