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

C20H20N6O2 — CID 97188890

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

(3S)-5-oxo-1-(pyridin-3-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide (PubChem CID 97188890) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is (3S)-5-oxo-1-(pyridin-3-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-5-oxo-1-(pyridin-3-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
• PubChem CID: 97188890
• Molecular Formula: C20H20N6O2
• Molecular Weight: 376.42 g/mol
• Exact Mass: 376.16
• IUPAC Name: (3S)-5-oxo-1-(pyridin-3-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
• SMILES: O=C(NCc1ccc(-n2cncn2)cc1)[C@H]1CC(=O)N(Cc2cccnc2)C1
• InChI: InChI=1S/C20H20N6O2/c27-19-8-17(12-25(19)11-16-2-1-7-21-9-16)20(28)23-10-15-3-5-18(6-4-15)26-14-22-13-24-26/h1-7,9,13-14,17H,8,10-12H2,(H,23,28)/t17-/m0/s1
• InChIKey: INEYVXPYEHHCNN-KRWDZBQOSA-N
• XLogP: 1.33
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.42
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-5-oxo-1-(pyridin-3-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide (CID 97188890) is (3S)-5-oxo-1-(pyridin-3-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3S)-5-oxo-1-(pyridin-3-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide is O=C(NCc1ccc(-n2cncn2)cc1)[C@H]1CC(=O)N(Cc2cccnc2)C1.

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

The InChIKey is INEYVXPYEHHCNN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N6O2/c27-19-8-17(12-25(19)11-16-2-1-7-21-9-16)20(28)23-10-15-3-5-18(6-4-15)26-14-22-13-24-26/h1-7,9,13-14,17H,8,10-12H2,(H,23,28)/t17-/m0/s1.

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

(3S)-5-oxo-1-(pyridin-3-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 1.33, 6 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-3-ylmethyl)-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 97188890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).