N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide

C24H26BrF3N4O6S2 — CID 139369673

About N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide (PubChem CID 139369673) has the molecular formula C24H26BrF3N4O6S2 and a molecular weight of 667.53 g/mol. Its IUPAC name is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide
• PubChem CID: 139369673
• Molecular Formula: C24H26BrF3N4O6S2
• Molecular Weight: 667.53 g/mol
• Exact Mass: 666.04
• IUPAC Name: N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide
• SMILES: CCCS(=O)(=O)N(c1c(F)cc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F)S(=O)(=O)CCC
• InChI: InChI=1S/C24H26BrF3N4O6S2/c1-3-9-39(34,35)32(40(36,37)10-4-2)22-17(27)12-16(26)19(20(22)28)23(33)21-15-11-14(25)13-29-24(15)31(30-21)18-7-5-6-8-38-18/h11-13,18H,3-10H2,1-2H3
• InChIKey: IWXJNQQHAQRLFH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 128.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.53
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide?

The IUPAC name of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide (CID 139369673) is N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide?

The canonical SMILES for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide is CCCS(=O)(=O)N(c1c(F)cc(F)c(C(=O)c2nn(C3CCCCO3)c3ncc(Br)cc23)c1F)S(=O)(=O)CCC.

What is the InChIKey of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide?

The InChIKey is IWXJNQQHAQRLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrF3N4O6S2/c1-3-9-39(34,35)32(40(36,37)10-4-2)22-17(27)12-16(26)19(20(22)28)23(33)21-15-11-14(25)13-29-24(15)31(30-21)18-7-5-6-8-38-18/h11-13,18H,3-10H2,1-2H3.

What are the key properties of N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide?

N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide has a molecular weight of 667.53 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-bromo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-3-carbonyl]-2,4,6-trifluorophenyl]-N-propylsulfonylpropane-1-sulfonamide is sourced from PubChem (CID 139369673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).