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

C26H23ClF2N4O5 — CID 162684163

IUPAC[2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESNc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C(=O)OCC(=O)c2ccnc(N3CCCC3=O)c2F)C1
InChIInChI=1S/C26H23ClF2N4O5/c27-16-4-5-17(30)22(24(16)29)13-10-14-3-6-18(33(14)21(36)11-13)26(37)38-12-19(34)15-7-8-31-25(23(15)28)32-9-1-2-20(32)35/h4-5,7-8,11,14,18H,1-3,6,9-10,12,30H2/t14?,18-/m0/s1
InChIKeyGZUQGJNTTBMAHM-IBYPIGCZSA-N
MW544.94 g/mol
LogP3.30
Rot. Bonds6

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

[2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162684163) has the molecular formula C26H23ClF2N4O5 and a molecular weight of 544.94 g/mol. Its IUPAC name is [2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-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-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684163
Molecular FormulaC26H23ClF2N4O5
Molecular Weight544.94 g/mol
Exact Mass544.13
IUPAC Name[2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESNc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C(=O)OCC(=O)c2ccnc(N3CCCC3=O)c2F)C1
InChIInChI=1S/C26H23ClF2N4O5/c27-16-4-5-17(30)22(24(16)29)13-10-14-3-6-18(33(14)21(36)11-13)26(37)38-12-19(34)15-7-8-31-25(23(15)28)32-9-1-2-20(32)35/h4-5,7-8,11,14,18H,1-3,6,9-10,12,30H2/t14?,18-/m0/s1
InChIKeyGZUQGJNTTBMAHM-IBYPIGCZSA-N
XLogP3.30
TPSA122.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.94
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-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-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684163) is [2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-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-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-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-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]-2-oxoethyl] (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(N3CCCC3=O)c2F)C1.
What is the InChIKey of [2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-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 GZUQGJNTTBMAHM-IBYPIGCZSA-N. The full InChI is InChI=1S/C26H23ClF2N4O5/c27-16-4-5-17(30)22(24(16)29)13-10-14-3-6-18(33(14)21(36)11-13)26(37)38-12-19(34)15-7-8-31-25(23(15)28)32-9-1-2-20(32)35/h4-5,7-8,11,14,18H,1-3,6,9-10,12,30H2/t14?,18-/m0/s1.
What are the key properties of [2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
[2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-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 544.94 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-2-(2-oxopyrrolidin-1-yl)-4-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 162684163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).