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

C31H36F2N6O3 — CID 46244746

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

N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 46244746) has the molecular formula C31H36F2N6O3 and a molecular weight of 578.66 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 46244746
• Molecular Formula: C31H36F2N6O3
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.28
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methoxy]-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(OCc3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C31H36F2N6O3/c1-31(2,19-41-4)35-28-16-23(39-11-9-38(3)10-12-39)5-7-25(28)30(40)34-29-26-17-24(6-8-27(26)36-37-29)42-18-20-13-21(32)15-22(33)14-20/h5-8,13-17,35H,9-12,18-19H2,1-4H3,(H2,34,36,37,40)
• InChIKey: MDCDNKVLCMMTSQ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 94.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide (CID 46244746) is N-[5-[(3,5-difluorophenyl)methoxy]-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-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methoxy]-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(OCc3cc(F)cc(F)c3)cc12.

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

The InChIKey is MDCDNKVLCMMTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O3/c1-31(2,19-41-4)35-28-16-23(39-11-9-38(3)10-12-39)5-7-25(28)30(40)34-29-26-17-24(6-8-27(26)36-37-29)42-18-20-13-21(32)15-22(33)14-20/h5-8,13-17,35H,9-12,18-19H2,1-4H3,(H2,34,36,37,40).

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

N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 578.66 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(3,5-difluorophenyl)methoxy]-1H-indazol-3-yl]-2-[(1-methoxy-2-methylpropan-2-yl)amino]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 46244746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).