ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C25H31N7O3 — CID 121434896

About ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121434896) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 121434896
• Molecular Formula: C25H31N7O3
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.25
• IUPAC Name: ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N(CC)N(C)C)cc4)nc23)CC1
• InChI: InChI=1S/C25H31N7O3/c1-5-32(29(3)4)23(33)19-9-11-20(12-10-19)26-24-27-22-21(8-7-15-31(22)28-24)18-13-16-30(17-14-18)25(34)35-6-2/h7-13,15H,5-6,14,16-17H2,1-4H3,(H,26,28)
• InChIKey: VQEGZLUSCLCPMF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121434896) is ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CC=C(c2cccn3nc(Nc4ccc(C(=O)N(CC)N(C)C)cc4)nc23)CC1.

What is the InChIKey of ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is VQEGZLUSCLCPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-5-32(29(3)4)23(33)19-9-11-20(12-10-19)26-24-27-22-21(8-7-15-31(22)28-24)18-13-16-30(17-14-18)25(34)35-6-2/h7-13,15H,5-6,14,16-17H2,1-4H3,(H,26,28).

What are the key properties of ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[dimethylamino(ethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121434896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).