3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C22H22F4N4O5S — CID 166858252

IUPAC3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)(O)Cn1nc(-c2cc(OC(F)(F)F)ccc2F)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C22H22F4N4O5S/c1-20(2,32)9-30-16-6-12(19(31)28-21(3)10-36(33,34)11-21)8-27-18(16)17(29-30)14-7-13(4-5-15(14)23)35-22(24,25)26/h4-8,32H,9-11H2,1-3H3,(H,28,31)
InChIKeyRVKUGYNMQKJBIY-UHFFFAOYSA-N
MW530.50 g/mol
LogP2.82
Rot. Bonds6

About 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 166858252) has the molecular formula C22H22F4N4O5S and a molecular weight of 530.50 g/mol. Its IUPAC name is 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID166858252
Molecular FormulaC22H22F4N4O5S
Molecular Weight530.50 g/mol
Exact Mass530.12
IUPAC Name3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)(O)Cn1nc(-c2cc(OC(F)(F)F)ccc2F)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C22H22F4N4O5S/c1-20(2,32)9-30-16-6-12(19(31)28-21(3)10-36(33,34)11-21)8-27-18(16)17(29-30)14-7-13(4-5-15(14)23)35-22(24,25)26/h4-8,32H,9-11H2,1-3H3,(H,28,31)
InChIKeyRVKUGYNMQKJBIY-UHFFFAOYSA-N
XLogP2.82
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 166858252) is 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is CC(C)(O)Cn1nc(-c2cc(OC(F)(F)F)ccc2F)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21.
What is the InChIKey of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is RVKUGYNMQKJBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O5S/c1-20(2,32)9-30-16-6-12(19(31)28-21(3)10-36(33,34)11-21)8-27-18(16)17(29-30)14-7-13(4-5-15(14)23)35-22(24,25)26/h4-8,32H,9-11H2,1-3H3,(H,28,31).
What are the key properties of 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 530.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 166858252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).