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

C29H31F3N6O — CID 142797104

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

3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 142797104) has the molecular formula C29H31F3N6O and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 142797104
• Molecular Formula: C29H31F3N6O
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.25
• IUPAC Name: 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(N)=O)c(NCCCF)c2-c2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)CC1
• InChI: InChI=1S/C29H31F3N6O/c1-37-9-11-38(12-10-37)25-6-4-22(29(33)39)27(34-8-2-7-30)26(25)28-23-16-18(3-5-24(23)35-36-28)13-19-14-20(31)17-21(32)15-19/h3-6,14-17,34H,2,7-13H2,1H3,(H2,33,39)(H,35,36)
• InChIKey: DFAKBEQGAQPIRI-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 90.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	4.72
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 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 142797104) is 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(N)=O)c(NCCCF)c2-c2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)CC1.

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

The InChIKey is DFAKBEQGAQPIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O/c1-37-9-11-38(12-10-37)25-6-4-22(29(33)39)27(34-8-2-7-30)26(25)28-23-16-18(3-5-24(23)35-36-28)13-19-14-20(31)17-21(32)15-19/h3-6,14-17,34H,2,7-13H2,1H3,(H2,33,39)(H,35,36).

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

3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 536.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(3-fluoropropylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 142797104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).