N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide

C29H32F2N6O3S — CID 66736880

About N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide (PubChem CID 66736880) has the molecular formula C29H32F2N6O3S and a molecular weight of 582.68 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
• PubChem CID: 66736880
• Molecular Formula: C29H32F2N6O3S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.22
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide
• SMILES: CC(C)CNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C29H32F2N6O3S/c1-18(2)17-32-27-15-21(37-10-8-36(3)9-11-37)4-6-24(27)29(38)33-28-25-16-22(5-7-26(25)34-35-28)41(39,40)23-13-19(30)12-20(31)14-23/h4-7,12-16,18,32H,8-11,17H2,1-3H3,(H2,33,34,35,38)
• InChIKey: YLFRGUQKZSRDCI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 110.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide (CID 66736880) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide.

What is the SMILES notation for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide is CC(C)CNc1cc(N2CCN(C)CC2)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-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?

The InChIKey is YLFRGUQKZSRDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O3S/c1-18(2)17-32-27-15-21(37-10-8-36(3)9-11-37)4-6-24(27)29(38)33-28-25-16-22(5-7-26(25)34-35-28)41(39,40)23-13-19(30)12-20(31)14-23/h4-7,12-16,18,32H,8-11,17H2,1-3H3,(H2,33,34,35,38).

What are the key properties of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide?

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide has a molecular weight of 582.68 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(2-methylpropylamino)benzamide is sourced from PubChem (CID 66736880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).