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

C30H28F2N6O4S — CID 142797021

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

3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 142797021) has the molecular formula C30H28F2N6O4S and a molecular weight of 606.66 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 142797021
• Molecular Formula: C30H28F2N6O4S
• Molecular Weight: 606.66 g/mol
• Exact Mass: 606.19
• IUPAC Name: 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(N)=O)c(NCc3ccco3)c2-c2n[nH]c3ccc(S(=O)(=O)c4cc(F)cc(F)c4)cc23)CC1
• InChI: InChI=1S/C30H28F2N6O4S/c1-37-8-10-38(11-9-37)26-7-5-23(30(33)39)28(34-17-20-3-2-12-42-20)27(26)29-24-16-21(4-6-25(24)35-36-29)43(40,41)22-14-18(31)13-19(32)15-22/h2-7,12-16,34H,8-11,17H2,1H3,(H2,33,39)(H,35,36)
• InChIKey: UXHDVXPRLITWOJ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 137.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.66
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 142797021) is 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for 3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)c(NCc3ccco3)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]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is UXHDVXPRLITWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O4S/c1-37-8-10-38(11-9-37)26-7-5-23(30(33)39)28(34-17-20-3-2-12-42-20)27(26)29-24-16-21(4-6-25(24)35-36-29)43(40,41)22-14-18(31)13-19(32)15-22/h2-7,12-16,34H,8-11,17H2,1H3,(H2,33,39)(H,35,36).

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

3-[5-(3,5-difluorophenyl)sulfonyl-1H-indazol-3-yl]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 606.66 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 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]-2-(furan-2-ylmethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 142797021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).