N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide

C28H32F2N4O4 — CID 69280040

About N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide

N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide (PubChem CID 69280040) has the molecular formula C28H32F2N4O4 and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide
• PubChem CID: 69280040
• Molecular Formula: C28H32F2N4O4
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide
• SMILES: COCC1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C(=O)NCc1cc(F)cc(F)c1
• InChI: InChI=1S/C28H32F2N4O4/c1-17(26(35)32-14-18-10-20(29)13-21(30)11-18)27(36)33-25(28(37)34-9-5-6-22(34)16-38-2)12-19-15-31-24-8-4-3-7-23(19)24/h3-4,7-8,10-11,13,15,17,22,25,31H,5-6,9,12,14,16H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: MYYIXSQDQSOADQ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide (CID 69280040) is N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide.

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

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide is COCC1CCCN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)C(=O)NCc1cc(F)cc(F)c1.

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

The InChIKey is MYYIXSQDQSOADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N4O4/c1-17(26(35)32-14-18-10-20(29)13-21(30)11-18)27(36)33-25(28(37)34-9-5-6-22(34)16-38-2)12-19-15-31-24-8-4-3-7-23(19)24/h3-4,7-8,10-11,13,15,17,22,25,31H,5-6,9,12,14,16H2,1-2H3,(H,32,35)(H,33,36).

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

N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide has a molecular weight of 526.58 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-N'-[3-(1H-indol-3-yl)-1-[2-(methoxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-methylpropanediamide is sourced from PubChem (CID 69280040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).