N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide

C31H29F3N4O3 — CID 69282750

About N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide

N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide (PubChem CID 69282750) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide
• PubChem CID: 69282750
• Molecular Formula: C31H29F3N4O3
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.22
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide
• SMILES: CC(F)(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1
• InChI: InChI=1S/C31H29F3N4O3/c1-31(34,29(40)36-16-19-12-23(32)15-24(33)13-19)30(41)37-27(14-22-17-35-26-9-5-4-8-25(22)26)28(39)38-11-10-20-6-2-3-7-21(20)18-38/h2-9,12-13,15,17,27,35H,10-11,14,16,18H2,1H3,(H,36,40)(H,37,41)
• InChIKey: ICNRLZNOIIHRRE-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide (CID 69282750) is N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide.

What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide?

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide is CC(F)(C(=O)NCc1cc(F)cc(F)c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1.

What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide?

The InChIKey is ICNRLZNOIIHRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-31(34,29(40)36-16-19-12-23(32)15-24(33)13-19)30(41)37-27(14-22-17-35-26-9-5-4-8-25(22)26)28(39)38-11-10-20-6-2-3-7-21(20)18-38/h2-9,12-13,15,17,27,35H,10-11,14,16,18H2,1H3,(H,36,40)(H,37,41).

What are the key properties of N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide?

N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide has a molecular weight of 562.59 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-N'-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-fluoro-2-methylpropanediamide is sourced from PubChem (CID 69282750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).