N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide

C30H32F2N6O2 — CID 156869918

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

N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide (PubChem CID 156869918) has the molecular formula C30H32F2N6O2 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide.

Molecular Properties

• Compound Name: N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide
• PubChem CID: 156869918
• Molecular Formula: C30H32F2N6O2
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.26
• IUPAC Name: N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)ccc5F)cc34)c(NCC3COC3)c2)CC1
• InChI: InChI=1S/C30H32F2N6O2/c1-37-8-10-38(11-9-37)23-4-5-24(28(15-23)33-16-20-17-40-18-20)30(39)34-29-25-13-19(2-7-27(25)35-36-29)12-21-14-22(31)3-6-26(21)32/h2-7,13-15,20,33H,8-12,16-18H2,1H3,(H2,34,35,36,39)
• InChIKey: HFOIOAGQSWAEKG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide (CID 156869918) is N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide.

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

The canonical SMILES for N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)ccc5F)cc34)c(NCC3COC3)c2)CC1.

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

The InChIKey is HFOIOAGQSWAEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O2/c1-37-8-10-38(11-9-37)23-4-5-24(28(15-23)33-16-20-17-40-18-20)30(39)34-29-25-13-19(2-7-27(25)35-36-29)12-21-14-22(31)3-6-26(21)32/h2-7,13-15,20,33H,8-12,16-18H2,1H3,(H2,34,35,36,39).

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

N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide has a molecular weight of 546.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)-2-(oxetan-3-ylmethylamino)benzamide is sourced from PubChem (CID 156869918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).