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

C32H38F2N6O2 — CID 25175554

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

N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 25175554) has the molecular formula C32H38F2N6O2 and a molecular weight of 576.69 g/mol. Its IUPAC name is N-[5-[2-(3,5-difluorophenyl)ethyl]-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)ethyl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 25175554
• Molecular Formula: C32H38F2N6O2
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.30
• IUPAC Name: N-[5-[2-(3,5-difluorophenyl)ethyl]-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(CCc3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C32H38F2N6O2/c1-32(2,20-42-4)36-29-19-25(40-13-11-39(3)12-14-40)8-9-26(29)31(41)35-30-27-17-21(7-10-28(27)37-38-30)5-6-22-15-23(33)18-24(34)16-22/h7-10,15-19,36H,5-6,11-14,20H2,1-4H3,(H2,35,37,38,41)
• InChIKey: MYCJWIBKEMSOLB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	5.47
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)ethyl]-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)ethyl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 25175554) is N-[5-[2-(3,5-difluorophenyl)ethyl]-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)ethyl]-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)ethyl]-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(CCc3cc(F)cc(F)c3)cc12.

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

The InChIKey is MYCJWIBKEMSOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O2/c1-32(2,20-42-4)36-29-19-25(40-13-11-39(3)12-14-40)8-9-26(29)31(41)35-30-27-17-21(7-10-28(27)37-38-30)5-6-22-15-23(33)18-24(34)16-22/h7-10,15-19,36H,5-6,11-14,20H2,1-4H3,(H2,35,37,38,41).

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

N-[5-[2-(3,5-difluorophenyl)ethyl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 576.69 g/mol, XLogP of 5.47, 10 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)ethyl]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 25175554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).