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

C31H36F2N6O3 — CID 59577345

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 59577345) has the molecular formula C31H36F2N6O3 and a molecular weight of 578.66 g/mol. Its IUPAC name is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 59577345
• Molecular Formula: C31H36F2N6O3
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.28
• IUPAC Name: N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCC(COC)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12
• InChI: InChI=1S/C31H36F2N6O3/c1-38-8-10-39(11-9-38)25-5-6-26(29(17-25)34-24(18-41-2)19-42-3)31(40)35-30-27-15-20(4-7-28(27)36-37-30)12-21-13-22(32)16-23(33)14-21/h4-7,13-17,24,34H,8-12,18-19H2,1-3H3,(H2,35,36,37,40)
• InChIKey: NBVARWNYIREDGV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 94.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 59577345) is N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCC(COC)Nc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2ccc(Cc3cc(F)cc(F)c3)cc12.

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

The InChIKey is NBVARWNYIREDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O3/c1-38-8-10-39(11-9-38)25-5-6-26(29(17-25)34-24(18-41-2)19-42-3)31(40)35-30-27-15-20(4-7-28(27)36-37-30)12-21-13-22(32)16-23(33)14-21/h4-7,13-17,24,34H,8-12,18-19H2,1-3H3,(H2,35,36,37,40).

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

N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 578.66 g/mol, XLogP of 4.51, 11 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)methyl]-1H-indazol-3-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 59577345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).