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

C26H25ClF2N4O5 — CID 162684225

IUPAC[2-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-4-pyridinyl]-2-oxoethyl] (3S,8aR)-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)N2[C@H](CC[C@H]2C(=O)OCC(=O)c2ccnc(N[C@H]3CCOC3)c2F)C1
InChIInChI=1S/C26H25ClF2N4O5/c27-17-2-3-18(30)22(24(17)29)13-9-15-1-4-19(33(15)21(35)10-13)26(36)38-12-20(34)16-5-7-31-25(23(16)28)32-14-6-8-37-11-14/h2-3,5,7,10,14-15,19H,1,4,6,8-9,11-12,30H2,(H,31,32)/t14-,15+,19-/m0/s1
InChIKeyGDGBSYBKGCUJNH-KHYOSLBOSA-N
MW546.96 g/mol
LogP3.37
Rot. Bonds7

About [2-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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 162684225) has the molecular formula C26H25ClF2N4O5 and a molecular weight of 546.96 g/mol. Its IUPAC name is [2-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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 CID162684225
Molecular FormulaC26H25ClF2N4O5
Molecular Weight546.96 g/mol
Exact Mass546.15
IUPAC Name[2-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-4-pyridinyl]-2-oxoethyl] (3S,8aR)-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)N2[C@H](CC[C@H]2C(=O)OCC(=O)c2ccnc(N[C@H]3CCOC3)c2F)C1
InChIInChI=1S/C26H25ClF2N4O5/c27-17-2-3-18(30)22(24(17)29)13-9-15-1-4-19(33(15)21(35)10-13)26(36)38-12-20(34)16-5-7-31-25(23(16)28)32-14-6-8-37-11-14/h2-3,5,7,10,14-15,19H,1,4,6,8-9,11-12,30H2,(H,31,32)/t14-,15+,19-/m0/s1
InChIKeyGDGBSYBKGCUJNH-KHYOSLBOSA-N
XLogP3.37
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.96
LogP ≤ 53.37
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-[[(3S)-oxolan-3-yl]amino]-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-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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 162684225) is [2-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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 Nc1ccc(Cl)c(F)c1C1=CC(=O)N2[C@H](CC[C@H]2C(=O)OCC(=O)c2ccnc(N[C@H]3CCOC3)c2F)C1.
What is the InChIKey of [2-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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 GDGBSYBKGCUJNH-KHYOSLBOSA-N. The full InChI is InChI=1S/C26H25ClF2N4O5/c27-17-2-3-18(30)22(24(17)29)13-9-15-1-4-19(33(15)21(35)10-13)26(36)38-12-20(34)16-5-7-31-25(23(16)28)32-14-6-8-37-11-14/h2-3,5,7,10,14-15,19H,1,4,6,8-9,11-12,30H2,(H,31,32)/t14-,15+,19-/m0/s1.
What are the key properties of [2-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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-[3-fluoro-2-[[(3S)-oxolan-3-yl]amino]-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 546.96 g/mol, XLogP of 3.37, 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-[[(3S)-oxolan-3-yl]amino]-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 162684225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).