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

C28H29ClF2N4O6 — CID 162684046

IUPAC[2-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)NCc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1F
InChIInChI=1S/C28H29ClF2N4O6/c1-28(2,3)41-27(39)34-12-19-24(30)16(8-9-33-19)21(36)13-40-26(38)20-7-4-15-10-14(11-22(37)35(15)20)23-18(32)6-5-17(29)25(23)31/h5-6,8-9,11,15,20H,4,7,10,12-13,32H2,1-3H3,(H,34,39)/t15?,20-/m0/s1
InChIKeyFQOOWXWATLOOHA-MBABXSBOSA-N
MW591.01 g/mol
LogP4.19
Rot. Bonds7

About [2-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-methylpropan-2-yl)oxycarbonylamino]methyl]-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 162684046) has the molecular formula C28H29ClF2N4O6 and a molecular weight of 591.01 g/mol. Its IUPAC name is [2-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162684046
Molecular FormulaC28H29ClF2N4O6
Molecular Weight591.01 g/mol
Exact Mass590.17
IUPAC Name[2-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)NCc1nccc(C(=O)COC(=O)[C@@H]2CCC3CC(c4c(N)ccc(Cl)c4F)=CC(=O)N32)c1F
InChIInChI=1S/C28H29ClF2N4O6/c1-28(2,3)41-27(39)34-12-19-24(30)16(8-9-33-19)21(36)13-40-26(38)20-7-4-15-10-14(11-22(37)35(15)20)23-18(32)6-5-17(29)25(23)31/h5-6,8-9,11,15,20H,4,7,10,12-13,32H2,1-3H3,(H,34,39)/t15?,20-/m0/s1
InChIKeyFQOOWXWATLOOHA-MBABXSBOSA-N
XLogP4.19
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.01
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162684046) is [2-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-methylpropan-2-yl)oxycarbonylamino]methyl]-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-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is CC(C)(C)OC(=O)NCc1nccc(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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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 FQOOWXWATLOOHA-MBABXSBOSA-N. The full InChI is InChI=1S/C28H29ClF2N4O6/c1-28(2,3)41-27(39)34-12-19-24(30)16(8-9-33-19)21(36)13-40-26(38)20-7-4-15-10-14(11-22(37)35(15)20)23-18(32)6-5-17(29)25(23)31/h5-6,8-9,11,15,20H,4,7,10,12-13,32H2,1-3H3,(H,34,39)/t15?,20-/m0/s1.
What are the key properties of [2-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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-methylpropan-2-yl)oxycarbonylamino]methyl]-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 591.01 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-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 162684046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).