[5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid

C20H22N6O3 — CID 90106434

About [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid

[5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid (PubChem CID 90106434) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid
• PubChem CID: 90106434
• Molecular Formula: C20H22N6O3
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.18
• IUPAC Name: [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid
• SMILES: CN(C)C1CCN(C(=O)c2ccc(-c3cccc4nc(NC(=O)O)nn34)cc2)C1
• InChI: InChI=1S/C20H22N6O3/c1-24(2)15-10-11-25(12-15)18(27)14-8-6-13(7-9-14)16-4-3-5-17-21-19(22-20(28)29)23-26(16)17/h3-9,15H,10-12H2,1-2H3,(H,22,23)(H,28,29)
• InChIKey: GCIIQGFERLVQGT-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?

The IUPAC name of [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid (CID 90106434) is [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid.

What is the SMILES notation for [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?

The canonical SMILES for [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid is CN(C)C1CCN(C(=O)c2ccc(-c3cccc4nc(NC(=O)O)nn34)cc2)C1.

What is the InChIKey of [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?

The InChIKey is GCIIQGFERLVQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-24(2)15-10-11-25(12-15)18(27)14-8-6-13(7-9-14)16-4-3-5-17-21-19(22-20(28)29)23-26(16)17/h3-9,15H,10-12H2,1-2H3,(H,22,23)(H,28,29).

What are the key properties of [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid?

[5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid has a molecular weight of 394.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 90106434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).