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

C24H22ClFN4O6 — CID 162684136

IUPAC[2-[6-(methoxycarbonylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)cn1
InChIInChI=1S/C24H22ClFN4O6/c1-35-24(34)29-19-7-2-12(10-28-19)18(31)11-36-23(33)17-6-3-14-8-13(9-20(32)30(14)17)21-16(27)5-4-15(25)22(21)26/h2,4-5,7,9-10,14,17H,3,6,8,11,27H2,1H3,(H,28,29,34)/t14?,17-/m0/s1
InChIKeyWEHBMGYQKYVXGU-JRZJBTRGSA-N
MW516.91 g/mol
LogP3.21
Rot. Bonds6

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

[2-[6-(methoxycarbonylamino)-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 162684136) has the molecular formula C24H22ClFN4O6 and a molecular weight of 516.91 g/mol. Its IUPAC name is [2-[6-(methoxycarbonylamino)-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-[6-(methoxycarbonylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684136
Molecular FormulaC24H22ClFN4O6
Molecular Weight516.91 g/mol
Exact Mass516.12
IUPAC Name[2-[6-(methoxycarbonylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)Nc1ccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)cn1
InChIInChI=1S/C24H22ClFN4O6/c1-35-24(34)29-19-7-2-12(10-28-19)18(31)11-36-23(33)17-6-3-14-8-13(9-20(32)30(14)17)21-16(27)5-4-15(25)22(21)26/h2,4-5,7,9-10,14,17H,3,6,8,11,27H2,1H3,(H,28,29,34)/t14?,17-/m0/s1
InChIKeyWEHBMGYQKYVXGU-JRZJBTRGSA-N
XLogP3.21
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.91
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[6-(methoxycarbonylamino)-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-[6-(methoxycarbonylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684136) is [2-[6-(methoxycarbonylamino)-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-[6-(methoxycarbonylamino)-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-[6-(methoxycarbonylamino)-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)Nc1ccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)cn1.
What is the InChIKey of [2-[6-(methoxycarbonylamino)-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 WEHBMGYQKYVXGU-JRZJBTRGSA-N. The full InChI is InChI=1S/C24H22ClFN4O6/c1-35-24(34)29-19-7-2-12(10-28-19)18(31)11-36-23(33)17-6-3-14-8-13(9-20(32)30(14)17)21-16(27)5-4-15(25)22(21)26/h2,4-5,7,9-10,14,17H,3,6,8,11,27H2,1H3,(H,28,29,34)/t14?,17-/m0/s1.
What are the key properties of [2-[6-(methoxycarbonylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
[2-[6-(methoxycarbonylamino)-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 516.91 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-(methoxycarbonylamino)-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 162684136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).