N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

C30H32FN5O4 — CID 158750997

About N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide

N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (PubChem CID 158750997) has the molecular formula C30H32FN5O4 and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
• PubChem CID: 158750997
• Molecular Formula: C30H32FN5O4
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
• SMILES: Cc1cc(F)cc([C@@H]2CC[C@H](C(C)(C)C#N)N2C(=O)CNC(=O)c2ccc(Oc3cc(C)n[nH]c3=O)c(C)c2)c1
• InChI: InChI=1S/C30H32FN5O4/c1-17-10-21(14-22(31)11-17)23-7-9-26(30(4,5)16-32)36(23)27(37)15-33-28(38)20-6-8-24(18(2)12-20)40-25-13-19(3)34-35-29(25)39/h6,8,10-14,23,26H,7,9,15H2,1-5H3,(H,33,38)(H,35,39)/t23-,26+/m0/s1
• InChIKey: ZLXLFFPXAYOXRG-JYFHCDHNSA-N
• XLogP: 4.64
• TPSA: 128.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (CID 158750997) is N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

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

The canonical SMILES for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is Cc1cc(F)cc([C@@H]2CC[C@H](C(C)(C)C#N)N2C(=O)CNC(=O)c2ccc(Oc3cc(C)n[nH]c3=O)c(C)c2)c1.

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

The InChIKey is ZLXLFFPXAYOXRG-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H32FN5O4/c1-17-10-21(14-22(31)11-17)23-7-9-26(30(4,5)16-32)36(23)27(37)15-33-28(38)20-6-8-24(18(2)12-20)40-25-13-19(3)34-35-29(25)39/h6,8,10-14,23,26H,7,9,15H2,1-5H3,(H,33,38)(H,35,39)/t23-,26+/m0/s1.

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

N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide has a molecular weight of 545.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluoro-5-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is sourced from PubChem (CID 158750997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).