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

C31H35F2N7O3S — CID 142797079

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

3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide (PubChem CID 142797079) has the molecular formula C31H35F2N7O3S and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide.

Molecular Properties

• Compound Name: 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide
• PubChem CID: 142797079
• Molecular Formula: C31H35F2N7O3S
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.25
• IUPAC Name: 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(N)=O)c(NCC3CCCNC3)c2-c2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)CC1
• InChI: InChI=1S/C31H35F2N7O3S/c1-39-9-11-40(12-10-39)27-7-5-24(31(34)41)29(36-18-19-3-2-8-35-17-19)28(27)30-25-16-22(4-6-26(25)37-38-30)44(42,43)23-14-20(32)13-21(33)15-23/h4-7,13-16,19,35-36H,2-3,8-12,17-18H2,1H3,(H2,34,41)(H,37,38)
• InChIKey: DXMYSQVFJCHTRD-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 136.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide (CID 142797079) is 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide.

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

The canonical SMILES for 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide is CN1CCN(c2ccc(C(N)=O)c(NCC3CCCNC3)c2-c2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)CC1.

What is the InChIKey of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide?

The InChIKey is DXMYSQVFJCHTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O3S/c1-39-9-11-40(12-10-39)27-7-5-24(31(34)41)29(36-18-19-3-2-8-35-17-19)28(27)30-25-16-22(4-6-26(25)37-38-30)44(42,43)23-14-20(32)13-21(33)15-23/h4-7,13-16,19,35-36H,2-3,8-12,17-18H2,1H3,(H2,34,41)(H,37,38).

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

3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide has a molecular weight of 623.73 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(piperidin-3-ylmethylamino)benzamide is sourced from PubChem (CID 142797079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).