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

C29H32F2N6O — CID 25174242

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

N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25174242) has the molecular formula C29H32F2N6O and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 25174242
• Molecular Formula: C29H32F2N6O
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cccc(F)c5)cc34)c(NCCCF)c2)CC1
• InChI: InChI=1S/C29H32F2N6O/c1-36-12-14-37(15-13-36)23-7-8-24(27(19-23)32-11-3-10-30)29(38)33-28-25-18-21(6-9-26(25)34-35-28)16-20-4-2-5-22(31)17-20/h2,4-9,17-19,32H,3,10-16H2,1H3,(H2,33,34,35,38)
• InChIKey: GECUKZYJOKBCIZ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 76.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 25174242) is N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cccc(F)c5)cc34)c(NCCCF)c2)CC1.

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

The InChIKey is GECUKZYJOKBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O/c1-36-12-14-37(15-13-36)23-7-8-24(27(19-23)32-11-3-10-30)29(38)33-28-25-18-21(6-9-26(25)34-35-28)16-20-4-2-5-22(31)17-20/h2,4-9,17-19,32H,3,10-16H2,1H3,(H2,33,34,35,38).

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

N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 518.61 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3-fluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25174242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).