[(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C20H18F4N6O5 — CID 166891329

IUPAC[(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILES[H]/N=N\c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n1C[C@H](F)C2
InChIInChI=1S/C20H18F4N6O5/c1-9-13(15(31)17(32)27-19(7-34-8-19)20(22,23)24)12-5-10(21)6-30(12)14(9)18(33)35-29-16-11(28-25)3-2-4-26-16/h2-4,10,25H,5-8H2,1H3,(H,26,29)(H,27,32)/b28-25-/t10-/m1/s1
InChIKeyZKCFINGFMNKYCG-FGWSNXDVSA-N
MW498.39 g/mol
LogP2.56
Rot. Bonds7

About [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate

[(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 166891329) has the molecular formula C20H18F4N6O5 and a molecular weight of 498.39 g/mol. Its IUPAC name is [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Name[(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
PubChem CID166891329
Molecular FormulaC20H18F4N6O5
Molecular Weight498.39 g/mol
Exact Mass498.13
IUPAC Name[(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILES[H]/N=N\c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n1C[C@H](F)C2
InChIInChI=1S/C20H18F4N6O5/c1-9-13(15(31)17(32)27-19(7-34-8-19)20(22,23)24)12-5-10(21)6-30(12)14(9)18(33)35-29-16-11(28-25)3-2-4-26-16/h2-4,10,25H,5-8H2,1H3,(H,26,29)(H,27,32)/b28-25-/t10-/m1/s1
InChIKeyZKCFINGFMNKYCG-FGWSNXDVSA-N
XLogP2.56
TPSA147.76 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.39
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The IUPAC name of [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 166891329) is [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate.
What is the SMILES notation for [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The canonical SMILES for [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate is [H]/N=N\c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)NC2(C(F)(F)F)COC2)c2n1C[C@H](F)C2.
What is the InChIKey of [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The InChIKey is ZKCFINGFMNKYCG-FGWSNXDVSA-N. The full InChI is InChI=1S/C20H18F4N6O5/c1-9-13(15(31)17(32)27-19(7-34-8-19)20(22,23)24)12-5-10(21)6-30(12)14(9)18(33)35-29-16-11(28-25)3-2-4-26-16/h2-4,10,25H,5-8H2,1H3,(H,26,29)(H,27,32)/b28-25-/t10-/m1/s1.
What are the key properties of [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
[(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 498.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-diazenyl-2-pyridinyl)amino] (6R)-6-fluoro-2-methyl-1-[2-oxo-2-[[3-(trifluoromethyl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 166891329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).