N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide

C31H38F2N6O5S — CID 66735897

About N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide (PubChem CID 66735897) has the molecular formula C31H38F2N6O5S and a molecular weight of 644.75 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide
• PubChem CID: 66735897
• Molecular Formula: C31H38F2N6O5S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.26
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide
• SMILES: COCC(COC)Nc1cc(N(C)C(C)CN(C)C)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C31H38F2N6O5S/c1-19(16-38(2)3)39(4)23-7-9-26(29(14-23)34-22(17-43-5)18-44-6)31(40)35-30-27-15-24(8-10-28(27)36-37-30)45(41,42)25-12-20(32)11-21(33)13-25/h7-15,19,22,34H,16-18H2,1-6H3,(H2,35,36,37,40)
• InChIKey: NKWNURREJMFXNF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 128.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide (CID 66735897) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide is COCC(COC)Nc1cc(N(C)C(C)CN(C)C)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12.

What is the InChIKey of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide?

The InChIKey is NKWNURREJMFXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N6O5S/c1-19(16-38(2)3)39(4)23-7-9-26(29(14-23)34-22(17-43-5)18-44-6)31(40)35-30-27-15-24(8-10-28(27)36-37-30)45(41,42)25-12-20(32)11-21(33)13-25/h7-15,19,22,34H,16-18H2,1-6H3,(H2,35,36,37,40).

What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide?

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide has a molecular weight of 644.75 g/mol, XLogP of 4.39, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-[1-(dimethylamino)propan-2-yl-methylamino]benzamide is sourced from PubChem (CID 66735897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).