(3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide

C21H22N6O2 — CID 94150434

About (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide

(3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 94150434) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
• PubChem CID: 94150434
• Molecular Formula: C21H22N6O2
• Molecular Weight: 390.45 g/mol
• Exact Mass: 390.18
• IUPAC Name: (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NCc1ccccc1Cn1cncn1)[C@H]1CC(=O)N(Cc2ccccn2)C1
• InChI: InChI=1S/C21H22N6O2/c28-20-9-18(11-26(20)13-19-7-3-4-8-23-19)21(29)24-10-16-5-1-2-6-17(16)12-27-15-22-14-25-27/h1-8,14-15,18H,9-13H2,(H,24,29)/t18-/m0/s1
• InChIKey: PBZSJLRFJPRYLQ-SFHVURJKSA-N
• XLogP: 1.39
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.45
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 94150434) is (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccccc1Cn1cncn1)[C@H]1CC(=O)N(Cc2ccccn2)C1.

What is the InChIKey of (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide?

The InChIKey is PBZSJLRFJPRYLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N6O2/c28-20-9-18(11-26(20)13-19-7-3-4-8-23-19)21(29)24-10-16-5-1-2-6-17(16)12-27-15-22-14-25-27/h1-8,14-15,18H,9-13H2,(H,24,29)/t18-/m0/s1.

What are the key properties of (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide?

(3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-oxo-1-(pyridin-2-ylmethyl)-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 94150434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).