[2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C23H18ClF4N3O4 — CID 162684035

About [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

[2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684035) has the molecular formula C23H18ClF4N3O4 and a molecular weight of 511.86 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• PubChem CID: 162684035
• Molecular Formula: C23H18ClF4N3O4
• Molecular Weight: 511.86 g/mol
• Exact Mass: 511.09
• IUPAC Name: [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
• SMILES: Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C(=O)OCC(=O)c2ccnc(C(F)(F)F)c2)C1
• InChI: InChI=1S/C23H18ClF4N3O4/c24-14-2-3-15(29)20(21(14)25)12-7-13-1-4-16(31(13)19(33)9-12)22(34)35-10-17(32)11-5-6-30-18(8-11)23(26,27)28/h2-3,5-6,8-9,13,16H,1,4,7,10,29H2/t13?,16-/m0/s1
• InChIKey: CNAZJKZGCBBIRC-VYIIXAMBSA-N
• XLogP: 4.05
• TPSA: 102.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.86
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684035) is [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (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-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C(=O)OCC(=O)c2ccnc(C(F)(F)F)c2)C1.

What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

The InChIKey is CNAZJKZGCBBIRC-VYIIXAMBSA-N. The full InChI is InChI=1S/C23H18ClF4N3O4/c24-14-2-3-15(29)20(21(14)25)12-7-13-1-4-16(31(13)19(33)9-12)22(34)35-10-17(32)11-5-6-30-18(8-11)23(26,27)28/h2-3,5-6,8-9,13,16H,1,4,7,10,29H2/t13?,16-/m0/s1.

What are the key properties of [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?

[2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 511.86 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(trifluoromethyl)-4-pyridinyl]ethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).