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

C28H29N7O3 — CID 121434878

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

ethyl 4-[2-[4-(2-pyridin-2-ylethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121434878) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is ethyl 4-[2-[4-(2-pyridin-2-ylethylcarbamoyl)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-(2-pyridin-2-ylethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 121434878
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: ethyl 4-[2-[4-(2-pyridin-2-ylethylcarbamoyl)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)NCCc5ccccn5)cc4)nc23)CC1
• InChI: InChI=1S/C28H29N7O3/c1-2-38-28(37)34-18-13-20(14-19-34)24-7-5-17-35-25(24)32-27(33-35)31-23-10-8-21(9-11-23)26(36)30-16-12-22-6-3-4-15-29-22/h3-11,13,15,17H,2,12,14,16,18-19H2,1H3,(H,30,36)(H,31,33)
• InChIKey: BQEOGDBMPQNVQC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(2-pyridin-2-ylethylcarbamoyl)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-(2-pyridin-2-ylethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121434878) is ethyl 4-[2-[4-(2-pyridin-2-ylethylcarbamoyl)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-(2-pyridin-2-ylethylcarbamoyl)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-(2-pyridin-2-ylethylcarbamoyl)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)NCCc5ccccn5)cc4)nc23)CC1.

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

The InChIKey is BQEOGDBMPQNVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-2-38-28(37)34-18-13-20(14-19-34)24-7-5-17-35-25(24)32-27(33-35)31-23-10-8-21(9-11-23)26(36)30-16-12-22-6-3-4-15-29-22/h3-11,13,15,17H,2,12,14,16,18-19H2,1H3,(H,30,36)(H,31,33).

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

ethyl 4-[2-[4-(2-pyridin-2-ylethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-(2-pyridin-2-ylethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121434878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).