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

C30H34F2N6O2 — CID 25176653

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25176653) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 25176653
• Molecular Formula: C30H34F2N6O2
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C30H34F2N6O2/c1-37-9-11-38(12-10-37)24-5-6-25(28(19-24)33-8-3-13-40-2)30(39)34-29-26-17-20(4-7-27(26)35-36-29)14-21-15-22(31)18-23(32)16-21/h4-7,15-19,33H,3,8-14H2,1-2H3,(H2,34,35,36,39)
• InChIKey: MEKFXWXMKWCCDP-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 25176653) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCCCNc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12.

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

The InChIKey is MEKFXWXMKWCCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-37-9-11-38(12-10-37)24-5-6-25(28(19-24)33-8-3-13-40-2)30(39)34-29-26-17-20(4-7-27(26)35-36-29)14-21-15-22(31)18-23(32)16-21/h4-7,15-19,33H,3,8-14H2,1-2H3,(H2,34,35,36,39).

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 548.64 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 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-(3-methoxypropylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25176653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).