[2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C25H23ClF2N4O5 — CID 162684217

IUPAC[2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCC(=O)N(C)c1nccc(C(=O)COC(=O)[C@@H]2CC[C@@H]3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1F
InChIInChI=1S/C25H23ClF2N4O5/c1-12(33)31(2)24-22(27)15(7-8-30-24)19(34)11-37-25(36)18-6-3-14-9-13(10-20(35)32(14)18)21-17(29)5-4-16(26)23(21)28/h4-5,7-8,10,14,18H,3,6,9,11,29H2,1-2H3/t14-,18+/m1/s1
InChIKeyILPASWGFUTWOHN-KDOFPFPSSA-N
MW532.93 g/mol
LogP3.15
Rot. Bonds6

About [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

[2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684217) has the molecular formula C25H23ClF2N4O5 and a molecular weight of 532.93 g/mol. Its IUPAC name is [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684217
Molecular FormulaC25H23ClF2N4O5
Molecular Weight532.93 g/mol
Exact Mass532.13
IUPAC Name[2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCC(=O)N(C)c1nccc(C(=O)COC(=O)[C@@H]2CC[C@@H]3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1F
InChIInChI=1S/C25H23ClF2N4O5/c1-12(33)31(2)24-22(27)15(7-8-30-24)19(34)11-37-25(36)18-6-3-14-9-13(10-20(35)32(14)18)21-17(29)5-4-16(26)23(21)28/h4-5,7-8,10,14,18H,3,6,9,11,29H2,1-2H3/t14-,18+/m1/s1
InChIKeyILPASWGFUTWOHN-KDOFPFPSSA-N
XLogP3.15
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.93
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684217) is [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-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-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is CC(=O)N(C)c1nccc(C(=O)COC(=O)[C@@H]2CC[C@@H]3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1F.
What is the InChIKey of [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is ILPASWGFUTWOHN-KDOFPFPSSA-N. The full InChI is InChI=1S/C25H23ClF2N4O5/c1-12(33)31(2)24-22(27)15(7-8-30-24)19(34)11-37-25(36)18-6-3-14-9-13(10-20(35)32(14)18)21-17(29)5-4-16(26)23(21)28/h4-5,7-8,10,14,18H,3,6,9,11,29H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
[2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 532.93 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[acetyl(methyl)amino]-3-fluoro-4-pyridinyl]-2-oxoethyl] (3S,8aR)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).