1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C25H30N6O2 — CID 110231363

About 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 110231363) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 110231363
• Molecular Formula: C25H30N6O2
• Molecular Weight: 446.56 g/mol
• Exact Mass: 446.24
• IUPAC Name: 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CCNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)Cn2nc(C)nc2C)C1
• InChI: InChI=1S/C25H30N6O2/c1-4-27-24(33)25(14-20-7-9-21(10-8-20)22-6-5-12-26-15-22)11-13-30(17-25)23(32)16-31-19(3)28-18(2)29-31/h5-10,12,15H,4,11,13-14,16-17H2,1-3H3,(H,27,33)
• InChIKey: IKQNRKSLDODRQH-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.56
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 110231363) is 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CCNC(=O)C1(Cc2ccc(-c3cccnc3)cc2)CCN(C(=O)Cn2nc(C)nc2C)C1.

What is the InChIKey of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is IKQNRKSLDODRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-4-27-24(33)25(14-20-7-9-21(10-8-20)22-6-5-12-26-15-22)11-13-30(17-25)23(32)16-31-19(3)28-18(2)29-31/h5-10,12,15H,4,11,13-14,16-17H2,1-3H3,(H,27,33).

What are the key properties of 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 446.56 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-N-ethyl-3-[(4-pyridin-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 110231363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).