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

C29H31N7O3 — CID 121434835

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

ethyl 4-[2-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121434835) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 4-[2-[4-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 121434835
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: ethyl 4-[2-[4-[methyl(2-pyridin-2-ylethyl)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(C)CCc5ccccn5)cc4)nc23)CC1
• InChI: InChI=1S/C29H31N7O3/c1-3-39-29(38)35-19-13-21(14-20-35)25-8-6-17-36-26(25)32-28(33-36)31-24-11-9-22(10-12-24)27(37)34(2)18-15-23-7-4-5-16-30-23/h4-13,16-17H,3,14-15,18-20H2,1-2H3,(H,31,33)
• InChIKey: NLMRQPXVUZGYGR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 104.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121434835) is ethyl 4-[2-[4-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)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-[methyl(2-pyridin-2-ylethyl)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(C)CCc5ccccn5)cc4)nc23)CC1.

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

The InChIKey is NLMRQPXVUZGYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-3-39-29(38)35-19-13-21(14-20-35)25-8-6-17-36-26(25)32-28(33-36)31-24-11-9-22(10-12-24)27(37)34(2)18-15-23-7-4-5-16-30-23/h4-13,16-17H,3,14-15,18-20H2,1-2H3,(H,31,33).

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

ethyl 4-[2-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 525.61 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[methyl(2-pyridin-2-ylethyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121434835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).