N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

C32H37FN4O4 — CID 138715915

About N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 138715915) has the molecular formula C32H37FN4O4 and a molecular weight of 560.67 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• PubChem CID: 138715915
• Molecular Formula: C32H37FN4O4
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.28
• IUPAC Name: N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• SMILES: C=CCOC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
• InChI: InChI=1S/C32H37FN4O4/c1-6-14-41-32(4,5)28-13-12-27(23-8-7-9-26(33)18-23)37(28)29(38)19-34-30(39)24-11-10-22(20(2)15-24)17-25-16-21(3)35-36-31(25)40/h6-11,15-16,18,27-28H,1,12-14,17,19H2,2-5H3,(H,34,39)(H,36,40)/t27-,28+/m0/s1
• InChIKey: ZAFHZNGLHMLLDL-WUFINQPMSA-N
• XLogP: 4.56
• TPSA: 104.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 138715915) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is C=CCOC(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1.

What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The InChIKey is ZAFHZNGLHMLLDL-WUFINQPMSA-N. The full InChI is InChI=1S/C32H37FN4O4/c1-6-14-41-32(4,5)28-13-12-27(23-8-7-9-26(33)18-23)37(28)29(38)19-34-30(39)24-11-10-22(20(2)15-24)17-25-16-21(3)35-36-31(25)40/h6-11,15-16,18,27-28H,1,12-14,17,19H2,2-5H3,(H,34,39)(H,36,40)/t27-,28+/m0/s1.

What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 560.67 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-prop-2-enoxypropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 138715915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).