N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

C21H15F5N6O3S — CID 139370596

About N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide

N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 139370596) has the molecular formula C21H15F5N6O3S and a molecular weight of 526.45 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 139370596
• Molecular Formula: C21H15F5N6O3S
• Molecular Weight: 526.45 g/mol
• Exact Mass: 526.08
• IUPAC Name: N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(F)(F)F)nc4)cc23)c1F
• InChI: InChI=1S/C21H15F5N6O3S/c1-2-5-36(34,35)32-17-14(22)4-3-12(15(17)23)18(33)16-13-6-10(7-27-19(13)31-30-16)11-8-28-20(29-9-11)21(24,25)26/h3-4,6-9,32H,2,5H2,1H3,(H,27,30,31)
• InChIKey: XDGFIEFYQNISAQ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 130.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 139370596) is N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C(F)(F)F)nc4)cc23)c1F.

What is the InChIKey of N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is XDGFIEFYQNISAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N6O3S/c1-2-5-36(34,35)32-17-14(22)4-3-12(15(17)23)18(33)16-13-6-10(7-27-19(13)31-30-16)11-8-28-20(29-9-11)21(24,25)26/h3-4,6-9,32H,2,5H2,1H3,(H,27,30,31).

What are the key properties of N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?

N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 526.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-difluoro-3-[5-[2-(trifluoromethyl)pyrimidin-5-yl]-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 139370596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).