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

C29H33FN4O4 — CID 134199814

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

N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 134199814) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)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,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• PubChem CID: 134199814
• Molecular Formula: C29H33FN4O4
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.25
• IUPAC Name: N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• SMILES: CC[C@@]1(CO)CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
• InChI: InChI=1S/C29H33FN4O4/c1-4-29(17-35)11-10-25(21-6-5-7-24(30)15-21)34(29)26(36)16-31-27(37)22-9-8-20(18(2)12-22)14-23-13-19(3)32-33-28(23)38/h5-9,12-13,15,25,35H,4,10-11,14,16-17H2,1-3H3,(H,31,37)(H,33,38)/t25-,29-/m0/s1
• InChIKey: KOCDFRDMSRNKRD-SVEHJYQDSA-N
• XLogP: 3.35
• TPSA: 115.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)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,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 134199814) is N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)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,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)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,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is CC[C@@]1(CO)CC[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,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The InChIKey is KOCDFRDMSRNKRD-SVEHJYQDSA-N. The full InChI is InChI=1S/C29H33FN4O4/c1-4-29(17-35)11-10-25(21-6-5-7-24(30)15-21)34(29)26(36)16-31-27(37)22-9-8-20(18(2)12-22)14-23-13-19(3)32-33-28(23)38/h5-9,12-13,15,25,35H,4,10-11,14,16-17H2,1-3H3,(H,31,37)(H,33,38)/t25-,29-/m0/s1.

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

N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 520.61 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5S)-2-ethyl-5-(3-fluorophenyl)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 134199814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).