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

C29H32F2N6O4S — CID 59437052

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 59437052) has the molecular formula C29H32F2N6O4S and a molecular weight of 598.68 g/mol. Its IUPAC name is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 59437052
• Molecular Formula: C29H32F2N6O4S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.22
• IUPAC Name: N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COC[C@H](C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(S(=O)(=O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C29H32F2N6O4S/c1-18(17-41-3)32-27-15-21(37-10-8-36(2)9-11-37)4-6-24(27)29(38)33-28-25-16-22(5-7-26(25)34-35-28)42(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)/t18-/m0/s1
• InChIKey: XGOQUWQQDUHYJW-SFHVURJKSA-N
• XLogP: 4.12
• TPSA: 119.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	4.12
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]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 59437052) is N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide is COC[C@H](C)Nc1cc(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]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is XGOQUWQQDUHYJW-SFHVURJKSA-N. The full InChI is InChI=1S/C29H32F2N6O4S/c1-18(17-41-3)32-27-15-21(37-10-8-36(2)9-11-37)4-6-24(27)29(38)33-28-25-16-22(5-7-26(25)34-35-28)42(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)/t18-/m0/s1.

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

N-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 598.68 g/mol, XLogP of 4.12, 9 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]-2-[[(2S)-1-methoxypropan-2-yl]amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 59437052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).