N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide

C31H37FN6O3 — CID 91495114

About N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 91495114) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 91495114
• Molecular Formula: C31H37FN6O3
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.29
• IUPAC Name: N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCCN(COC)c1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cccc(F)c3)cc12
• InChI: InChI=1S/C31H37FN6O3/c1-36-11-13-37(14-12-36)25-8-9-26(29(20-25)38(21-41-3)15-16-40-2)31(39)33-30-27-19-23(7-10-28(27)34-35-30)17-22-5-4-6-24(32)18-22/h4-10,18-20H,11-17,21H2,1-3H3,(H2,33,34,35,39)
• InChIKey: SYKMGVGURIXJFE-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 85.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 91495114) is N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide is COCCN(COC)c1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cccc(F)c3)cc12.

What is the InChIKey of N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is SYKMGVGURIXJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-36-11-13-37(14-12-36)25-8-9-26(29(20-25)38(21-41-3)15-16-40-2)31(39)33-30-27-19-23(7-10-28(27)34-35-30)17-22-5-4-6-24(32)18-22/h4-10,18-20H,11-17,21H2,1-3H3,(H2,33,34,35,39).

What are the key properties of N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 560.67 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-[2-methoxyethyl(methoxymethyl)amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 91495114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).