N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H27N3O2S — CID 110230781

About N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide

N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110230781) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 110230781
• Molecular Formula: C25H27N3O2S
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.18
• IUPAC Name: N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2cccnc2)C1
• InChI: InChI=1S/C25H27N3O2S/c1-2-27-24(30)25(16-20-8-3-4-9-21(20)22-10-6-14-31-22)11-13-28(18-25)23(29)15-19-7-5-12-26-17-19/h3-10,12,14,17H,2,11,13,15-16,18H2,1H3,(H,27,30)
• InChIKey: WNMHAJUFVWZIOE-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110230781) is N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)C1(Cc2ccccc2-c2cccs2)CCN(C(=O)Cc2cccnc2)C1.

What is the InChIKey of N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is WNMHAJUFVWZIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-2-27-24(30)25(16-20-8-3-4-9-21(20)22-10-6-14-31-22)11-13-28(18-25)23(29)15-19-7-5-12-26-17-19/h3-10,12,14,17H,2,11,13,15-16,18H2,1H3,(H,27,30).

What are the key properties of N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide?

N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-(2-pyridin-3-ylacetyl)-3-[(2-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110230781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).