N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C33H33FN6O — CID 141227742

About N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 141227742) has the molecular formula C33H33FN6O and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 141227742
• Molecular Formula: C33H33FN6O
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.27
• IUPAC Name: N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c(NCc5ccccc5)cc(Cc5cccc(F)c5)cc34)cc2)CC1
• InChI: InChI=1S/C33H33FN6O/c1-39-14-16-40(17-15-39)28-12-10-26(11-13-28)33(41)36-32-29-20-25(18-24-8-5-9-27(34)19-24)21-30(31(29)37-38-32)35-22-23-6-3-2-4-7-23/h2-13,19-21,35H,14-18,22H2,1H3,(H2,36,37,38,41)
• InChIKey: PSQNOICNIUHGMU-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 76.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 141227742) is N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c(NCc5ccccc5)cc(Cc5cccc(F)c5)cc34)cc2)CC1.

What is the InChIKey of N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is PSQNOICNIUHGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O/c1-39-14-16-40(17-15-39)28-12-10-26(11-13-28)33(41)36-32-29-20-25(18-24-8-5-9-27(34)19-24)21-30(31(29)37-38-32)35-22-23-6-3-2-4-7-23/h2-13,19-21,35H,14-18,22H2,1H3,(H2,36,37,38,41).

What are the key properties of N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 548.67 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(benzylamino)-5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 141227742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).