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

C30H39N7O3 — CID 121434775

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

ethyl 4-[2-[4-[methyl-[(1-propan-2-ylpyrrolidin-3-yl)methyl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 121434775) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is ethyl 4-[2-[4-[methyl-[(1-propan-2-ylpyrrolidin-3-yl)methyl]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-[(1-propan-2-ylpyrrolidin-3-yl)methyl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 121434775
• Molecular Formula: C30H39N7O3
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.31
• IUPAC Name: ethyl 4-[2-[4-[methyl-[(1-propan-2-ylpyrrolidin-3-yl)methyl]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)CC5CCN(C(C)C)C5)cc4)nc23)CC1
• InChI: InChI=1S/C30H39N7O3/c1-5-40-30(39)35-17-13-23(14-18-35)26-7-6-15-37-27(26)32-29(33-37)31-25-10-8-24(9-11-25)28(38)34(4)19-22-12-16-36(20-22)21(2)3/h6-11,13,15,21-22H,5,12,14,16-20H2,1-4H3,(H,31,33)
• InChIKey: CYTYKDHWNFNIAL-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 95.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[methyl-[(1-propan-2-ylpyrrolidin-3-yl)methyl]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-[(1-propan-2-ylpyrrolidin-3-yl)methyl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 121434775) is ethyl 4-[2-[4-[methyl-[(1-propan-2-ylpyrrolidin-3-yl)methyl]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-[(1-propan-2-ylpyrrolidin-3-yl)methyl]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-[(1-propan-2-ylpyrrolidin-3-yl)methyl]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)CC5CCN(C(C)C)C5)cc4)nc23)CC1.

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

The InChIKey is CYTYKDHWNFNIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-5-40-30(39)35-17-13-23(14-18-35)26-7-6-15-37-27(26)32-29(33-37)31-25-10-8-24(9-11-25)28(38)34(4)19-22-12-16-36(20-22)21(2)3/h6-11,13,15,21-22H,5,12,14,16-20H2,1-4H3,(H,31,33).

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

ethyl 4-[2-[4-[methyl-[(1-propan-2-ylpyrrolidin-3-yl)methyl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 545.69 g/mol, XLogP of 4.52, 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-[(1-propan-2-ylpyrrolidin-3-yl)methyl]carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 121434775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).