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

C28H30F2N6O2 — CID 59577355

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 59577355) has the molecular formula C28H30F2N6O2 and a molecular weight of 520.58 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 59577355
• Molecular Formula: C28H30F2N6O2
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.24
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCO)c2)CC1
• InChI: InChI=1S/C28H30F2N6O2/c1-35-7-9-36(10-8-35)22-3-4-23(26(17-22)31-6-11-37)28(38)32-27-24-15-18(2-5-25(24)33-34-27)12-19-13-20(29)16-21(30)14-19/h2-5,13-17,31,37H,6-12H2,1H3,(H2,32,33,34,38)
• InChIKey: RZSXKXZMLBUVEC-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 96.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 59577355) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCCO)c2)CC1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is RZSXKXZMLBUVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O2/c1-35-7-9-36(10-8-35)22-3-4-23(26(17-22)31-6-11-37)28(38)32-27-24-15-18(2-5-25(24)33-34-27)12-19-13-20(29)16-21(30)14-19/h2-5,13-17,31,37H,6-12H2,1H3,(H2,32,33,34,38).

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 520.58 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(2-hydroxyethylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 59577355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).