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

C21H22F2N4O5S — CID 162359235

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

3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359235) has the molecular formula C21H22F2N4O5S and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• PubChem CID: 162359235
• Molecular Formula: C21H22F2N4O5S
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.13
• IUPAC Name: 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• SMILES: C[C@@H](O)Cn1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
• InChI: InChI=1S/C21H22F2N4O5S/c1-12(28)9-27-16-7-14(19(29)25-21(2)10-33(30,31)11-21)8-24-18(16)17(26-27)13-4-3-5-15(6-13)32-20(22)23/h3-8,12,20,28H,9-11H2,1-2H3,(H,25,29)/t12-/m1/s1
• InChIKey: NCHDNGQVMHWWIX-GFCCVEGCSA-N
• XLogP: 2.00
• TPSA: 123.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359235) is 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-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-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is C[C@@H](O)Cn1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21.

What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

The InChIKey is NCHDNGQVMHWWIX-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F2N4O5S/c1-12(28)9-27-16-7-14(19(29)25-21(2)10-33(30,31)11-21)8-24-18(16)17(26-27)13-4-3-5-15(6-13)32-20(22)23/h3-8,12,20,28H,9-11H2,1-2H3,(H,25,29)/t12-/m1/s1.

What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?

3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 480.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).