(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile

C17H20FN4O5P — CID 58039189

IUPAC(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ccnn34)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C17H20FN4O5P/c1-10(2)26-28(23)24-8-13-15(27-28)16(3,18)17(9-19,25-13)14-5-4-12-11(20)6-7-21-22(12)14/h4-7,10,13,15H,8,20H2,1-3H3/t13-,15-,16-,17+,28?/m1/s1
InChIKeyYSFQGRKEISRKRC-IKTDKWQISA-N
MW410.34 g/mol
LogP2.71
Rot. Bonds3

About (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile

(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile (PubChem CID 58039189) has the molecular formula C17H20FN4O5P and a molecular weight of 410.34 g/mol. Its IUPAC name is (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile.

Molecular Properties

Compound Name(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
PubChem CID58039189
Molecular FormulaC17H20FN4O5P
Molecular Weight410.34 g/mol
Exact Mass410.12
IUPAC Name(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
SMILESCC(C)OP1(=O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ccnn34)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C17H20FN4O5P/c1-10(2)26-28(23)24-8-13-15(27-28)16(3,18)17(9-19,25-13)14-5-4-12-11(20)6-7-21-22(12)14/h4-7,10,13,15H,8,20H2,1-3H3/t13-,15-,16-,17+,28?/m1/s1
InChIKeyYSFQGRKEISRKRC-IKTDKWQISA-N
XLogP2.71
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?
The IUPAC name of (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile (CID 58039189) is (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile.
What is the SMILES notation for (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?
The canonical SMILES for (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile is CC(C)OP1(=O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ccnn34)[C@](C)(F)[C@@H]2O1.
What is the InChIKey of (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?
The InChIKey is YSFQGRKEISRKRC-IKTDKWQISA-N. The full InChI is InChI=1S/C17H20FN4O5P/c1-10(2)26-28(23)24-8-13-15(27-28)16(3,18)17(9-19,25-13)14-5-4-12-11(20)6-7-21-22(12)14/h4-7,10,13,15H,8,20H2,1-3H3/t13-,15-,16-,17+,28?/m1/s1.
What are the key properties of (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile?
(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile has a molecular weight of 410.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-fluoro-7-methyl-2-oxo-2-propan-2-yloxy-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile is sourced from PubChem (CID 58039189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).