3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

C24H27FN6O3 — CID 45227280

About 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide

3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 45227280) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
• PubChem CID: 45227280
• Molecular Formula: C24H27FN6O3
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.21
• IUPAC Name: 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide
• SMILES: COc1ccc(F)c(CC2(CCC(=O)NCCc3nc(-c4ccncc4)n[nH]3)CCC(=O)N2)c1
• InChI: InChI=1S/C24H27FN6O3/c1-34-18-2-3-19(25)17(14-18)15-24(10-5-22(33)29-24)9-4-21(32)27-13-8-20-28-23(31-30-20)16-6-11-26-12-7-16/h2-3,6-7,11-12,14H,4-5,8-10,13,15H2,1H3,(H,27,32)(H,29,33)(H,28,30,31)
• InChIKey: JDEZXMOIKDLKMZ-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?

The IUPAC name of 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 45227280) is 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide.

What is the SMILES notation for 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?

The canonical SMILES for 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide is COc1ccc(F)c(CC2(CCC(=O)NCCc3nc(-c4ccncc4)n[nH]3)CCC(=O)N2)c1.

What is the InChIKey of 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?

The InChIKey is JDEZXMOIKDLKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-34-18-2-3-19(25)17(14-18)15-24(10-5-22(33)29-24)9-4-21(32)27-13-8-20-28-23(31-30-20)16-6-11-26-12-7-16/h2-3,6-7,11-12,14H,4-5,8-10,13,15H2,1H3,(H,27,32)(H,29,33)(H,28,30,31).

What are the key properties of 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide?

3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 466.52 g/mol, XLogP of 2.34, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 45227280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).