N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide

C34H38F2N6O — CID 158328882

About N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide (PubChem CID 158328882) has the molecular formula C34H38F2N6O and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
• PubChem CID: 158328882
• Molecular Formula: C34H38F2N6O
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.31
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCC4(CC3)CC4)c2)CC1
• InChI: InChI=1S/C34H38F2N6O/c1-41-12-14-42(15-13-41)27-3-4-28(31(21-27)37-26-6-8-34(9-7-26)10-11-34)33(43)38-32-29-19-22(2-5-30(29)39-40-32)16-23-17-24(35)20-25(36)18-23/h2-5,17-21,26,37H,6-16H2,1H3,(H2,38,39,40,43)
• InChIKey: GPTKPSCCUZQHPC-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 76.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide?

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide (CID 158328882) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide.

What is the SMILES notation for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCC4(CC3)CC4)c2)CC1.

What is the InChIKey of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide?

The InChIKey is GPTKPSCCUZQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F2N6O/c1-41-12-14-42(15-13-41)27-3-4-28(31(21-27)37-26-6-8-34(9-7-26)10-11-34)33(43)38-32-29-19-22(2-5-30(29)39-40-32)16-23-17-24(35)20-25(36)18-23/h2-5,17-21,26,37H,6-16H2,1H3,(H2,38,39,40,43).

What are the key properties of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide?

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide has a molecular weight of 584.72 g/mol, XLogP of 6.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(spiro[2.5]octan-6-ylamino)benzamide is sourced from PubChem (CID 158328882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).