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

C30H36F2N6O4S — CID 59437085

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide (PubChem CID 59437085) has the molecular formula C30H36F2N6O4S and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide
• PubChem CID: 59437085
• Molecular Formula: C30H36F2N6O4S
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.25
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide
• SMILES: COCC(C)Nc1cc(N(C)CCCN(C)C)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C30H36F2N6O4S/c1-19(18-42-5)33-28-16-22(38(4)12-6-11-37(2)3)7-9-25(28)30(39)34-29-26-17-23(8-10-27(26)35-36-29)43(40,41)24-14-20(31)13-21(32)15-24/h7-10,13-17,19,33H,6,11-12,18H2,1-5H3,(H2,34,35,36,39)
• InChIKey: DUSFJIPEFCHLPS-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide (CID 59437085) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide.

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

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide is COCC(C)Nc1cc(N(C)CCCN(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]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide?

The InChIKey is DUSFJIPEFCHLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N6O4S/c1-19(18-42-5)33-28-16-22(38(4)12-6-11-37(2)3)7-9-25(28)30(39)34-29-26-17-23(8-10-27(26)35-36-29)43(40,41)24-14-20(31)13-21(32)15-24/h7-10,13-17,19,33H,6,11-12,18H2,1-5H3,(H2,34,35,36,39).

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide has a molecular weight of 614.72 g/mol, XLogP of 4.76, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-[3-(dimethylamino)propyl-methylamino]-2-(1-methoxypropan-2-ylamino)benzamide is sourced from PubChem (CID 59437085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).