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

C31H36F2N6O4 — CID 25174897

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

N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25174897) has the molecular formula C31H36F2N6O4 and a molecular weight of 594.66 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 25174897
• Molecular Formula: C31H36F2N6O4
• Molecular Weight: 594.66 g/mol
• Exact Mass: 594.28
• IUPAC Name: N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCC(OC)N(C)c1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(C(O)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C31H36F2N6O4/c1-37-9-11-39(12-10-37)23-6-7-24(27(17-23)38(2)28(43-4)18-42-3)31(41)34-30-25-15-19(5-8-26(25)35-36-30)29(40)20-13-21(32)16-22(33)14-20/h5-8,13-17,28-29,40H,9-12,18H2,1-4H3,(H2,34,35,36,41)
• InChIKey: QZTBUGLXIYTTQS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 106.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.66
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 25174897) is N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide is COCC(OC)N(C)c1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(C(O)c3cc(F)cc(F)c3)cc12.

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

The InChIKey is QZTBUGLXIYTTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O4/c1-37-9-11-39(12-10-37)23-6-7-24(27(17-23)38(2)28(43-4)18-42-3)31(41)34-30-25-15-19(5-8-26(25)35-36-30)29(40)20-13-21(32)16-22(33)14-20/h5-8,13-17,28-29,40H,9-12,18H2,1-4H3,(H2,34,35,36,41).

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

N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 594.66 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)-hydroxymethyl]-1H-indazol-3-yl]-2-[1,2-dimethoxyethyl(methyl)amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25174897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).