N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide

C29H32F2N6O2 — CID 11620766

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide (PubChem CID 11620766) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide
• PubChem CID: 11620766
• Molecular Formula: C29H32F2N6O2
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.26
• IUPAC Name: N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3cccn3)c2)CCc2nn(C)cc2C1
• InChI: InChI=1S/C29H32F2N6O2/c1-19(38)34-27(13-20-11-23(30)15-24(31)12-20)28(39)17-32-29(8-7-26-21(16-29)18-36(2)35-26)22-5-3-6-25(14-22)37-10-4-9-33-37/h3-6,9-12,14-15,18,27-28,32,39H,7-8,13,16-17H2,1-2H3,(H,34,38)
• InChIKey: BOZYRTVOVVJJIB-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 97.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide?

The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide (CID 11620766) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide.

What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide?

The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1(c2cccc(-n3cccn3)c2)CCc2nn(C)cc2C1.

What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide?

The InChIKey is BOZYRTVOVVJJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-19(38)34-27(13-20-11-23(30)15-24(31)12-20)28(39)17-32-29(8-7-26-21(16-29)18-36(2)35-26)22-5-3-6-25(14-22)37-10-4-9-33-37/h3-6,9-12,14-15,18,27-28,32,39H,7-8,13,16-17H2,1-2H3,(H,34,38).

What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide?

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide has a molecular weight of 534.61 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[2-methyl-5-(3-pyrazol-1-ylphenyl)-6,7-dihydro-4H-indazol-5-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 11620766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).