[(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite

C23H22FN5O5 — CID 178114753

IUPAC[(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
SMILESCc1oc2cc(Oc3ccnn4cc(C(=O)N5C[C@@H](O)[C@H]5C)c(C)c34)ccc2c1/C(N)=N/OF
InChIInChI=1S/C23H22FN5O5/c1-11-16(23(31)28-10-17(30)12(28)2)9-29-21(11)18(6-7-26-29)33-14-4-5-15-19(8-14)32-13(3)20(15)22(25)27-34-24/h4-9,12,17,30H,10H2,1-3H3,(H2,25,27)/t12-,17-/m1/s1
InChIKeyRKMPRNHWEMXFCQ-SJKOYZFVSA-N
MW467.46 g/mol
LogP3.22
Rot. Bonds5

About [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite

[(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite (PubChem CID 178114753) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite.

Molecular Properties

Compound Name[(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
PubChem CID178114753
Molecular FormulaC23H22FN5O5
Molecular Weight467.46 g/mol
Exact Mass467.16
IUPAC Name[(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
SMILESCc1oc2cc(Oc3ccnn4cc(C(=O)N5C[C@@H](O)[C@H]5C)c(C)c34)ccc2c1/C(N)=N/OF
InChIInChI=1S/C23H22FN5O5/c1-11-16(23(31)28-10-17(30)12(28)2)9-29-21(11)18(6-7-26-29)33-14-4-5-15-19(8-14)32-13(3)20(15)22(25)27-34-24/h4-9,12,17,30H,10H2,1-3H3,(H2,25,27)/t12-,17-/m1/s1
InChIKeyRKMPRNHWEMXFCQ-SJKOYZFVSA-N
XLogP3.22
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,1-dimethylindazole-3-carboxamide
CID 178115347
N,5-dimethyl-4-[[2-methyl-3-(methylcarbamoyl)-1-benzofuran-6-yl]oxy]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 178115018
6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178114893
ethane;5-[6-(3-hydroxy-2-methylazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methylindole-1-carbaldehyde;N-methylcyclopropanamine
CID 178114948
6-[6-(8-azabicyclo[3.2.1]octane-3-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178114805
N-cyclobutyl-6-[6-[(2R,3R)-3-hydroxy-2-methylpyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxynaphthalene-1-carboxamide
CID 178115558
6-[6-(dihydroxymethyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178115189
[4-[3-chloro-4-(cyclopropylamino)phenoxy]-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-hydroxy-2-methylpyrrolidin-1-yl)methanone;formamide
CID 178115296
6-(5,6-dimethylpyrrolo[1,2-b]pyridazin-4-yl)oxy-2-methyl-1-benzofuran-3-carbaldehyde
CID 178114752
[4-(1,2-dimethylindol-5-yl)oxy-5-methylpyrrolo[1,2-b]pyridazin-6-yl]-(3-methylpyrrolidin-1-yl)methanone;formamide
CID 178115170
N-cyclopropyl-5-fluoro-6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 178115705
[(Z)-[amino-[6-[(E)-3-imino-1-[3-methyl-4-[(2R)-2-methylazetidine-1-carbonyl]-1H-pyrrol-2-yl]prop-1-enoxy]-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite
CID 178115052

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite?
The IUPAC name of [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite (CID 178114753) is [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite.
What is the SMILES notation for [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite?
The canonical SMILES for [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite is Cc1oc2cc(Oc3ccnn4cc(C(=O)N5C[C@@H](O)[C@H]5C)c(C)c34)ccc2c1/C(N)=N/OF.
What is the InChIKey of [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite?
The InChIKey is RKMPRNHWEMXFCQ-SJKOYZFVSA-N. The full InChI is InChI=1S/C23H22FN5O5/c1-11-16(23(31)28-10-17(30)12(28)2)9-29-21(11)18(6-7-26-29)33-14-4-5-15-19(8-14)32-13(3)20(15)22(25)27-34-24/h4-9,12,17,30H,10H2,1-3H3,(H2,25,27)/t12-,17-/m1/s1.
What are the key properties of [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite?
[(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite has a molecular weight of 467.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-[6-[6-[(2R,3R)-3-hydroxy-2-methylazetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-2-methyl-1-benzofuran-3-yl]methylidene]amino] hypofluorite is sourced from PubChem (CID 178114753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).