N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide

C37H38F2N6O3 — CID 137278696

About N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide

N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (PubChem CID 137278696) 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-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
• PubChem CID: 137278696
• Molecular Formula: C37H38F2N6O3
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.30
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide
• SMILES: Cc1cc(-c2cc3[nH]nc(NC(=O)c4ccc(N5CCNCC5)cc4NC4CCOCC4)c3cc2Cc2cc(F)cc(F)c2)ccc1O
• InChI: InChI=1S/C37H38F2N6O3/c1-22-14-24(2-5-35(22)46)31-21-34-32(18-25(31)15-23-16-26(38)19-27(39)17-23)36(44-43-34)42-37(47)30-4-3-29(45-10-8-40-9-11-45)20-33(30)41-28-6-12-48-13-7-28/h2-5,14,16-21,28,40-41,46H,6-13,15H2,1H3,(H2,42,43,44,47)
• InChIKey: BECCMOZHJQDYDU-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 114.54 Ų
• H-Bond Donors: 5
• 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	6.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide (CID 137278696) is N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is Cc1cc(-c2cc3[nH]nc(NC(=O)c4ccc(N5CCNCC5)cc4NC4CCOCC4)c3cc2Cc2cc(F)cc(F)c2)ccc1O.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

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

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide?

N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide has a molecular weight of 652.75 g/mol, XLogP of 6.37, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-6-(4-hydroxy-3-methylphenyl)-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 137278696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).