N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide

C33H40F2N6O2 — CID 25175864

About N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide

N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25175864) has the molecular formula C33H40F2N6O2 and a molecular weight of 590.72 g/mol. Its IUPAC name is N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 25175864
• Molecular Formula: C33H40F2N6O2
• Molecular Weight: 590.72 g/mol
• Exact Mass: 590.32
• IUPAC Name: N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCC(C)(C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(C(C)(C)c3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C33H40F2N6O2/c1-32(2,20-43-6)37-29-19-25(41-13-11-40(5)12-14-41)8-9-26(29)31(42)36-30-27-17-21(7-10-28(27)38-39-30)33(3,4)22-15-23(34)18-24(35)16-22/h7-10,15-19,37H,11-14,20H2,1-6H3,(H2,36,38,39,42)
• InChIKey: MCGPLAXISNOWQD-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.72
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 25175864) is N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide is COCC(C)(C)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(C(C)(C)c3cc(F)cc(F)c3)cc12.

What is the InChIKey of N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is MCGPLAXISNOWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N6O2/c1-32(2,20-43-6)37-29-19-25(41-13-11-40(5)12-14-41)8-9-26(29)31(42)36-30-27-17-21(7-10-28(27)38-39-30)33(3,4)22-15-23(34)18-24(35)16-22/h7-10,15-19,37H,11-14,20H2,1-6H3,(H2,36,38,39,42).

What are the key properties of N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 590.72 g/mol, XLogP of 6.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3,5-difluorophenyl)propan-2-yl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25175864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).