N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide

C32H37F2N5O3 — CID 152880361

About N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide

N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 152880361) has the molecular formula C32H37F2N5O3 and a molecular weight of 577.68 g/mol. Its IUPAC name is N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 152880361
• Molecular Formula: C32H37F2N5O3
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.29
• IUPAC Name: N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCC(COC)Nc1cc(N2CCN(C)CC2)ccc1C(=O)NC1=NCc2ccc(Cc3cc(F)cc(F)c3)cc21
• InChI: InChI=1S/C32H37F2N5O3/c1-38-8-10-39(11-9-38)27-6-7-28(30(17-27)36-26(19-41-2)20-42-3)32(40)37-31-29-15-21(4-5-23(29)18-35-31)12-22-13-24(33)16-25(34)14-22/h4-7,13-17,26,36H,8-12,18-20H2,1-3H3,(H,35,37,40)
• InChIKey: UBGNSRWKYQSSTG-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide (CID 152880361) is N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide is COCC(COC)Nc1cc(N2CCN(C)CC2)ccc1C(=O)NC1=NCc2ccc(Cc3cc(F)cc(F)c3)cc21.

What is the InChIKey of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is UBGNSRWKYQSSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N5O3/c1-38-8-10-39(11-9-38)27-6-7-28(30(17-27)36-26(19-41-2)20-42-3)32(40)37-31-29-15-21(4-5-23(29)18-35-31)12-22-13-24(33)16-25(34)14-22/h4-7,13-17,26,36H,8-12,18-20H2,1-3H3,(H,35,37,40).

What are the key properties of N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide?

N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 577.68 g/mol, XLogP of 4.07, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 152880361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).