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

C24H21ClF2N4O6 — CID 162684235

IUPAC[2-[3-fluoro-2-(methoxycarbonylamino)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)Nc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1F
InChIInChI=1S/C24H21ClF2N4O6/c1-36-24(35)30-22-20(26)13(6-7-29-22)17(32)10-37-23(34)16-5-2-12-8-11(9-18(33)31(12)16)19-15(28)4-3-14(25)21(19)27/h3-4,6-7,9,12,16H,2,5,8,10,28H2,1H3,(H,29,30,35)/t12?,16-/m0/s1
InChIKeyNHBXHXQZISGJQP-INSVYWFGSA-N
MW534.90 g/mol
LogP3.35
Rot. Bonds6

About [2-[3-fluoro-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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 162684235) has the molecular formula C24H21ClF2N4O6 and a molecular weight of 534.90 g/mol. Its IUPAC name is [2-[3-fluoro-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684235
Molecular FormulaC24H21ClF2N4O6
Molecular Weight534.90 g/mol
Exact Mass534.11
IUPAC Name[2-[3-fluoro-2-(methoxycarbonylamino)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)Nc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1F
InChIInChI=1S/C24H21ClF2N4O6/c1-36-24(35)30-22-20(26)13(6-7-29-22)17(32)10-37-23(34)16-5-2-12-8-11(9-18(33)31(12)16)19-15(28)4-3-14(25)21(19)27/h3-4,6-7,9,12,16H,2,5,8,10,28H2,1H3,(H,29,30,35)/t12?,16-/m0/s1
InChIKeyNHBXHXQZISGJQP-INSVYWFGSA-N
XLogP3.35
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.90
LogP ≤ 53.35
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-[3-fluoro-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684235) is [2-[3-fluoro-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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-(methoxycarbonylamino)-4-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)Nc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1F.
What is the InChIKey of [2-[3-fluoro-2-(methoxycarbonylamino)-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 NHBXHXQZISGJQP-INSVYWFGSA-N. The full InChI is InChI=1S/C24H21ClF2N4O6/c1-36-24(35)30-22-20(26)13(6-7-29-22)17(32)10-37-23(34)16-5-2-12-8-11(9-18(33)31(12)16)19-15(28)4-3-14(25)21(19)27/h3-4,6-7,9,12,16H,2,5,8,10,28H2,1H3,(H,29,30,35)/t12?,16-/m0/s1.
What are the key properties of [2-[3-fluoro-2-(methoxycarbonylamino)-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-(methoxycarbonylamino)-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 534.90 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-2-(methoxycarbonylamino)-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 162684235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).