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

C31H36FN5O4 — CID 134199812

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

N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 134199812) has the molecular formula C31H36FN5O4 and a molecular weight of 561.66 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• PubChem CID: 134199812
• Molecular Formula: C31H36FN5O4
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.28
• IUPAC Name: N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• SMILES: CC(=O)N(C)[C@@H](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/C31H36FN5O4/c1-18-13-24(10-9-22(18)15-25-14-19(2)34-35-31(25)41)30(40)33-17-29(39)37-27(20(3)36(5)21(4)38)11-12-28(37)23-7-6-8-26(32)16-23/h6-10,13-14,16,20,27-28H,11-12,15,17H2,1-5H3,(H,33,40)(H,35,41)/t20-,27+,28-/m0/s1
• InChIKey: JDVWVFMORZAXRA-UASRBLEQSA-N
• XLogP: 3.45
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 134199812) is N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)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-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The canonical SMILES for N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is CC(=O)N(C)[C@@H](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-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The InChIKey is JDVWVFMORZAXRA-UASRBLEQSA-N. The full InChI is InChI=1S/C31H36FN5O4/c1-18-13-24(10-9-22(18)15-25-14-19(2)34-35-31(25)41)30(40)33-17-29(39)37-27(20(3)36(5)21(4)38)11-12-28(37)23-7-6-8-26(32)16-23/h6-10,13-14,16,20,27-28H,11-12,15,17H2,1-5H3,(H,33,40)(H,35,41)/t20-,27+,28-/m0/s1.

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

N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 561.66 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,5S)-2-[(1S)-1-[acetyl(methyl)amino]ethyl]-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 134199812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).