N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide

C30H26F2N8O3S — CID 172600868

About N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide

N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide (PubChem CID 172600868) has the molecular formula C30H26F2N8O3S and a molecular weight of 616.65 g/mol. Its IUPAC name is N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
• PubChem CID: 172600868
• Molecular Formula: C30H26F2N8O3S
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.18
• IUPAC Name: N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide
• SMILES: Cc1c(-c2nccc3cnc(Nc4ccc(S(=O)(=O)Nc5nc(F)cc(F)n5)cc4)cc23)ccc2c1cnn2CC(C)(C)O
• InChI: InChI=1S/C30H26F2N8O3S/c1-17-21(8-9-24-23(17)15-35-40(24)16-30(2,3)41)28-22-12-27(34-14-18(22)10-11-33-28)36-19-4-6-20(7-5-19)44(42,43)39-29-37-25(31)13-26(32)38-29/h4-15,41H,16H2,1-3H3,(H,34,36)(H,37,38,39)
• InChIKey: PZXVCPTUJRZTHZ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 147.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?

The IUPAC name of N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide (CID 172600868) is N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?

The canonical SMILES for N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide is Cc1c(-c2nccc3cnc(Nc4ccc(S(=O)(=O)Nc5nc(F)cc(F)n5)cc4)cc23)ccc2c1cnn2CC(C)(C)O.

What is the InChIKey of N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?

The InChIKey is PZXVCPTUJRZTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N8O3S/c1-17-21(8-9-24-23(17)15-35-40(24)16-30(2,3)41)28-22-12-27(34-14-18(22)10-11-33-28)36-19-4-6-20(7-5-19)44(42,43)39-29-37-25(31)13-26(32)38-29/h4-15,41H,16H2,1-3H3,(H,34,36)(H,37,38,39).

What are the key properties of N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide?

N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide has a molecular weight of 616.65 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoropyrimidin-2-yl)-4-[[5-[1-(2-hydroxy-2-methylpropyl)-4-methylindazol-5-yl]-2,6-naphthyridin-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 172600868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).