[2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C24H20Cl2FN3O6 — CID 162684244

About [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

[2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684244) has the molecular formula C24H20Cl2FN3O6 and a molecular weight of 536.34 g/mol. Its IUPAC name is [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• PubChem CID: 162684244
• Molecular Formula: C24H20Cl2FN3O6
• Molecular Weight: 536.34 g/mol
• Exact Mass: 535.07
• IUPAC Name: [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• SMILES: COC(=O)c1ccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c(Cl)n1
• InChI: InChI=1S/C24H20Cl2FN3O6/c1-35-23(33)16-6-3-13(22(26)29-16)18(31)10-36-24(34)17-7-2-12-8-11(9-19(32)30(12)17)20-15(28)5-4-14(25)21(20)27/h3-6,9,12,17H,2,7-8,10,28H2,1H3/t12?,17-/m0/s1
• InChIKey: BOXYRWWIJUPSGP-TYJDENFWSA-N
• XLogP: 3.47
• TPSA: 128.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.34
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The IUPAC name of [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684244) is [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

What is the SMILES notation for [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The canonical SMILES for [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is COC(=O)c1ccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c(Cl)n1.

What is the InChIKey of [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The InChIKey is BOXYRWWIJUPSGP-TYJDENFWSA-N. The full InChI is InChI=1S/C24H20Cl2FN3O6/c1-35-23(33)16-6-3-13(22(26)29-16)18(31)10-36-24(34)17-7-2-12-8-11(9-19(32)30(12)17)20-15(28)5-4-14(25)21(20)27/h3-6,9,12,17H,2,7-8,10,28H2,1H3/t12?,17-/m0/s1.

What are the key properties of [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

[2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 536.34 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).