N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

C37H38F2N6O3 — CID 121418191

About N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (PubChem CID 121418191) has the molecular formula C37H38F2N6O3 and a molecular weight of 652.75 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• PubChem CID: 121418191
• Molecular Formula: C37H38F2N6O3
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.30
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(O)c5)c(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1
• InChI: InChI=1S/C37H38F2N6O3/c1-44-9-11-45(12-10-44)29-5-6-31(34(21-29)40-28-7-13-48-14-8-28)37(47)41-36-33-19-25(15-23-16-26(38)20-27(39)17-23)32(22-35(33)42-43-36)24-3-2-4-30(46)18-24/h2-6,16-22,28,40,46H,7-15H2,1H3,(H2,41,42,43,47)
• InChIKey: OVJGWTQCOVDOJS-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 105.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide (CID 121418191) is N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5cccc(O)c5)c(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

The InChIKey is OVJGWTQCOVDOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N6O3/c1-44-9-11-45(12-10-44)29-5-6-31(34(21-29)40-28-7-13-48-14-8-28)37(47)41-36-33-19-25(15-23-16-26(38)20-27(39)17-23)32(22-35(33)42-43-36)24-3-2-4-30(46)18-24/h2-6,16-22,28,40,46H,7-15H2,1H3,(H2,41,42,43,47).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide has a molecular weight of 652.75 g/mol, XLogP of 6.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-6-(3-hydroxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 121418191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).