2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide

C25H26N6O3 — CID 112829780

About 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide

2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide (PubChem CID 112829780) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide
• PubChem CID: 112829780
• Molecular Formula: C25H26N6O3
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.21
• IUPAC Name: 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide
• SMILES: CC(C)C(=O)Nc1ccc(CNC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)cc1
• InChI: InChI=1S/C25H26N6O3/c1-17(2)23(32)27-20-11-9-18(10-12-20)15-26-24(33)28-21-7-5-6-19(14-21)16-31-25(34)30-13-4-3-8-22(30)29-31/h3-14,17H,15-16H2,1-2H3,(H,27,32)(H2,26,28,33)
• InChIKey: WZXXTOBHNDAKPU-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 109.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide?

The IUPAC name of 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide (CID 112829780) is 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide.

What is the SMILES notation for 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide?

The canonical SMILES for 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide is CC(C)C(=O)Nc1ccc(CNC(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)cc1.

What is the InChIKey of 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide?

The InChIKey is WZXXTOBHNDAKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-17(2)23(32)27-20-11-9-18(10-12-20)15-26-24(33)28-21-7-5-6-19(14-21)16-31-25(34)30-13-4-3-8-22(30)29-31/h3-14,17H,15-16H2,1-2H3,(H,27,32)(H2,26,28,33).

What are the key properties of 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide?

2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide has a molecular weight of 458.52 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[4-[[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]carbamoylamino]methyl]phenyl]propanamide is sourced from PubChem (CID 112829780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).