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

C23H23F3N4O5S — CID 162359083

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

3-[3-(difluoromethoxy)phenyl]-1-[(3S)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359083) has the molecular formula C23H23F3N4O5S and a molecular weight of 524.52 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-[(3S)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(difluoromethoxy)phenyl]-1-[(3S)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• PubChem CID: 162359083
• Molecular Formula: C23H23F3N4O5S
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.13
• IUPAC Name: 3-[3-(difluoromethoxy)phenyl]-1-[(3S)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
• SMILES: CC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(C4CCOC[C@H]4F)c3c2)CS(=O)(=O)C1
• InChI: InChI=1S/C23H23F3N4O5S/c1-23(11-36(32,33)12-23)28-21(31)14-8-18-20(27-9-14)19(13-3-2-4-15(7-13)35-22(25)26)29-30(18)17-5-6-34-10-16(17)24/h2-4,7-9,16-17,22H,5-6,10-12H2,1H3,(H,28,31)/t16-,17?/m1/s1
• InChIKey: CDAUQJXHHJVCKN-TZHYSIJRSA-N
• XLogP: 2.92
• TPSA: 112.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-[(3S)-3-fluorooxan-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-[(3S)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359083) is 3-[3-(difluoromethoxy)phenyl]-1-[(3S)-3-fluorooxan-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-[(3S)-3-fluorooxan-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-[(3S)-3-fluorooxan-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(C4CCOC[C@H]4F)c3c2)CS(=O)(=O)C1.

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

The InChIKey is CDAUQJXHHJVCKN-TZHYSIJRSA-N. The full InChI is InChI=1S/C23H23F3N4O5S/c1-23(11-36(32,33)12-23)28-21(31)14-8-18-20(27-9-14)19(13-3-2-4-15(7-13)35-22(25)26)29-30(18)17-5-6-34-10-16(17)24/h2-4,7-9,16-17,22H,5-6,10-12H2,1H3,(H,28,31)/t16-,17?/m1/s1.

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

3-[3-(difluoromethoxy)phenyl]-1-[(3S)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 524.52 g/mol, XLogP of 2.92, 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-[(3S)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).