heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

C24H33FN5O6P — CID 58039242

IUPACheptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
SMILESCCCCCCCOC(=O)C(C)NP1(=O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ccnn34)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C24H33FN5O6P/c1-4-5-6-7-8-13-33-22(31)16(2)29-37(32)34-14-19-21(36-37)23(3,25)24(15-26,35-19)20-10-9-18-17(27)11-12-28-30(18)20/h9-12,16,19,21H,4-8,13-14,27H2,1-3H3,(H,29,32)/t16?,19-,21-,23-,24+,37?/m1/s1
InChIKeyZRERVUVQGBAZBQ-VRWUSLNJSA-N
MW537.53 g/mol
LogP3.78
Rot. Bonds10

About heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate

heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (PubChem CID 58039242) has the molecular formula C24H33FN5O6P and a molecular weight of 537.53 g/mol. Its IUPAC name is heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.

Molecular Properties

Compound Nameheptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
PubChem CID58039242
Molecular FormulaC24H33FN5O6P
Molecular Weight537.53 g/mol
Exact Mass537.22
IUPAC Nameheptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate
SMILESCCCCCCCOC(=O)C(C)NP1(=O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ccnn34)[C@](C)(F)[C@@H]2O1
InChIInChI=1S/C24H33FN5O6P/c1-4-5-6-7-8-13-33-22(31)16(2)29-37(32)34-14-19-21(36-37)23(3,25)24(15-26,35-19)20-10-9-18-17(27)11-12-28-30(18)20/h9-12,16,19,21H,4-8,13-14,27H2,1-3H3,(H,29,32)/t16?,19-,21-,23-,24+,37?/m1/s1
InChIKeyZRERVUVQGBAZBQ-VRWUSLNJSA-N
XLogP3.78
TPSA150.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
The IUPAC name of heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate (CID 58039242) is heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate.
What is the SMILES notation for heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
The canonical SMILES for heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is CCCCCCCOC(=O)C(C)NP1(=O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ccnn34)[C@](C)(F)[C@@H]2O1.
What is the InChIKey of heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
The InChIKey is ZRERVUVQGBAZBQ-VRWUSLNJSA-N. The full InChI is InChI=1S/C24H33FN5O6P/c1-4-5-6-7-8-13-33-22(31)16(2)29-37(32)34-14-19-21(36-37)23(3,25)24(15-26,35-19)20-10-9-18-17(27)11-12-28-30(18)20/h9-12,16,19,21H,4-8,13-14,27H2,1-3H3,(H,29,32)/t16?,19-,21-,23-,24+,37?/m1/s1.
What are the key properties of heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate?
heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate has a molecular weight of 537.53 g/mol, XLogP of 3.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[[(4aR,6R,7R,7aR)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-6-cyano-7-fluoro-7-methyl-2-oxo-4a,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate is sourced from PubChem (CID 58039242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).