N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide

C28H31F2N5O4S — CID 56848609

About N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide

N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide (PubChem CID 56848609) has the molecular formula C28H31F2N5O4S and a molecular weight of 571.65 g/mol. Its IUPAC name is N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide
• PubChem CID: 56848609
• Molecular Formula: C28H31F2N5O4S
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.21
• IUPAC Name: N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide
• SMILES: CNC(C)(C)C(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(C)c(F)c3)c3c(OC)cc(F)cc32)c1
• InChI: InChI=1S/C28H31F2N5O4S/c1-17-9-10-21(14-22(17)30)40(37,38)34-26-25-23(12-20(29)13-24(25)39-5)35(33-26)16-19-8-6-7-18(11-19)15-32-27(36)28(2,3)31-4/h6-14,31H,15-16H2,1-5H3,(H,32,36)(H,33,34)
• InChIKey: RPZIHNWRDUMQPO-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 114.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide?

The IUPAC name of N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide (CID 56848609) is N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide.

What is the SMILES notation for N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide?

The canonical SMILES for N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide is CNC(C)(C)C(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(C)c(F)c3)c3c(OC)cc(F)cc32)c1.

What is the InChIKey of N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide?

The InChIKey is RPZIHNWRDUMQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O4S/c1-17-9-10-21(14-22(17)30)40(37,38)34-26-25-23(12-20(29)13-24(25)39-5)35(33-26)16-19-8-6-7-18(11-19)15-32-27(36)28(2,3)31-4/h6-14,31H,15-16H2,1-5H3,(H,32,36)(H,33,34).

What are the key properties of N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide?

N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide has a molecular weight of 571.65 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[6-fluoro-3-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]-2-methyl-2-(methylamino)propanamide is sourced from PubChem (CID 56848609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).