[(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C22H19F3N6O4 — CID 134302938

IUPAC[(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILES[H]/N=N\c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)NC2(C#C)CC(F)(F)C2)c2n1C[C@H](F)C2
InChIInChI=1S/C22H19F3N6O4/c1-3-21(9-22(24,25)10-21)28-19(33)17(32)15-11(2)16(31-8-12(23)7-14(15)31)20(34)35-30-18-13(29-26)5-4-6-27-18/h1,4-6,12,26H,7-10H2,2H3,(H,27,30)(H,28,33)/b29-26-/t12-/m1/s1
InChIKeyJICRZTDYTLVVIY-UKJNEWNMSA-N
MW488.43 g/mol
LogP3.03
Rot. Bonds7

About [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

[(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 134302938) has the molecular formula C22H19F3N6O4 and a molecular weight of 488.43 g/mol. Its IUPAC name is [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Name[(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
PubChem CID134302938
Molecular FormulaC22H19F3N6O4
Molecular Weight488.43 g/mol
Exact Mass488.14
IUPAC Name[(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILES[H]/N=N\c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)NC2(C#C)CC(F)(F)C2)c2n1C[C@H](F)C2
InChIInChI=1S/C22H19F3N6O4/c1-3-21(9-22(24,25)10-21)28-19(33)17(32)15-11(2)16(31-8-12(23)7-14(15)31)20(34)35-30-18-13(29-26)5-4-6-27-18/h1,4-6,12,26H,7-10H2,2H3,(H,27,30)(H,28,33)/b29-26-/t12-/m1/s1
InChIKeyJICRZTDYTLVVIY-UKJNEWNMSA-N
XLogP3.03
TPSA138.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The IUPAC name of [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 134302938) is [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.
What is the SMILES notation for [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The canonical SMILES for [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is [H]/N=N\c1cccnc1NOC(=O)c1c(C)c(C(=O)C(=O)NC2(C#C)CC(F)(F)C2)c2n1C[C@H](F)C2.
What is the InChIKey of [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The InChIKey is JICRZTDYTLVVIY-UKJNEWNMSA-N. The full InChI is InChI=1S/C22H19F3N6O4/c1-3-21(9-22(24,25)10-21)28-19(33)17(32)15-11(2)16(31-8-12(23)7-14(15)31)20(34)35-30-18-13(29-26)5-4-6-27-18/h1,4-6,12,26H,7-10H2,2H3,(H,27,30)(H,28,33)/b29-26-/t12-/m1/s1.
What are the key properties of [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
[(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 488.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-diazenyl-2-pyridinyl)amino] (6R)-1-[2-[(1-ethynyl-3,3-difluorocyclobutyl)amino]-2-oxoacetyl]-6-fluoro-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 134302938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).