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

C31H35F2N5O3 — CID 58513769

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

N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 58513769) has the molecular formula C31H35F2N5O3 and a molecular weight of 563.65 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 58513769
• Molecular Formula: C31H35F2N5O3
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.27
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCCCCc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(OCc3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C31H35F2N5O3/c1-37-10-12-38(13-11-37)25-6-8-27(22(17-25)5-3-4-14-40-2)31(39)34-30-28-19-26(7-9-29(28)35-36-30)41-20-21-15-23(32)18-24(33)16-21/h6-9,15-19H,3-5,10-14,20H2,1-2H3,(H2,34,35,36,39)
• InChIKey: RJHKZWYTXQWYMA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide (CID 58513769) is N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide is COCCCCc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(OCc3cc(F)cc(F)c3)cc12.

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

The InChIKey is RJHKZWYTXQWYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O3/c1-37-10-12-38(13-11-37)25-6-8-27(22(17-25)5-3-4-14-40-2)31(39)34-30-28-19-26(7-9-29(28)35-36-30)41-20-21-15-23(32)18-24(33)16-21/h6-9,15-19H,3-5,10-14,20H2,1-2H3,(H2,34,35,36,39).

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

N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 563.65 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-(4-methoxybutyl)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 58513769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).