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

C31H35F2N7O — CID 59577341

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(1-methylazetidin-3-yl)methylamino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 59577341) has the molecular formula C31H35F2N7O and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(1-methylazetidin-3-yl)methylamino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(1-methylazetidin-3-yl)methylamino]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 59577341
• Molecular Formula: C31H35F2N7O
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(1-methylazetidin-3-yl)methylamino]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCC3CN(C)C3)c2)CC1
• InChI: InChI=1S/C31H35F2N7O/c1-38-7-9-40(10-8-38)25-4-5-26(29(16-25)34-17-22-18-39(2)19-22)31(41)35-30-27-14-20(3-6-28(27)36-37-30)11-21-12-23(32)15-24(33)13-21/h3-6,12-16,22,34H,7-11,17-19H2,1-2H3,(H2,35,36,37,41)
• InChIKey: XSJJLTUTXVNLLI-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 79.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(1-methylazetidin-3-yl)methylamino]-4-(4-methylpiperazin-1-yl)benzamide (CID 59577341) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(1-methylazetidin-3-yl)methylamino]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(1-methylazetidin-3-yl)methylamino]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NCC3CN(C)C3)c2)CC1.

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

The InChIKey is XSJJLTUTXVNLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O/c1-38-7-9-40(10-8-38)25-4-5-26(29(16-25)34-17-22-18-39(2)19-22)31(41)35-30-27-14-20(3-6-28(27)36-37-30)11-21-12-23(32)15-24(33)13-21/h3-6,12-16,22,34H,7-11,17-19H2,1-2H3,(H2,35,36,37,41).

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(1-methylazetidin-3-yl)methylamino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 559.67 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-[(1-methylazetidin-3-yl)methylamino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 59577341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).