6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane

C35H34F2N6O4S — CID 169134533

IUPAC6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(=O)n(C)ncc5c4)c4ccsc4c3C=C(F)/C=C/F)cc2C1C.C=COCCOC
InChIInChI=1S/C30H24F2N6O2S.C5H10O2/c1-4-26(39)37-10-11-38-25(17(37)2)15-24(35-38)28-23(14-20(32)7-9-31)29-22(8-12-41-29)27(34-28)18-5-6-21-19(13-18)16-33-36(3)30(21)40;1-3-7-5-4-6-2/h4-9,12-17H,1,10-11H2,2-3H3;3H,1,4-5H2,2H3/b9-7+,20-14?;
InChIKeyQKLVIKRROAWLGC-BUIUZMOOSA-N
MW672.76 g/mol
LogP6.75
Rot. Bonds9

About 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane

6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane (PubChem CID 169134533) has the molecular formula C35H34F2N6O4S and a molecular weight of 672.76 g/mol. Its IUPAC name is 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane.

Molecular Properties

Compound Name6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane
PubChem CID169134533
Molecular FormulaC35H34F2N6O4S
Molecular Weight672.76 g/mol
Exact Mass672.23
IUPAC Name6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(=O)n(C)ncc5c4)c4ccsc4c3C=C(F)/C=C/F)cc2C1C.C=COCCOC
InChIInChI=1S/C30H24F2N6O2S.C5H10O2/c1-4-26(39)37-10-11-38-25(17(37)2)15-24(35-38)28-23(14-20(32)7-9-31)29-22(8-12-41-29)27(34-28)18-5-6-21-19(13-18)16-33-36(3)30(21)40;1-3-7-5-4-6-2/h4-9,12-17H,1,10-11H2,2-3H3;3H,1,4-5H2,2H3/b9-7+,20-14?;
InChIKeyQKLVIKRROAWLGC-BUIUZMOOSA-N
XLogP6.75
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.76
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane?
The IUPAC name of 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane (CID 169134533) is 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane.
What is the SMILES notation for 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane?
The canonical SMILES for 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(=O)n(C)ncc5c4)c4ccsc4c3C=C(F)/C=C/F)cc2C1C.C=COCCOC.
What is the InChIKey of 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane?
The InChIKey is QKLVIKRROAWLGC-BUIUZMOOSA-N. The full InChI is InChI=1S/C30H24F2N6O2S.C5H10O2/c1-4-26(39)37-10-11-38-25(17(37)2)15-24(35-38)28-23(14-20(32)7-9-31)29-22(8-12-41-29)27(34-28)18-5-6-21-19(13-18)16-33-36(3)30(21)40;1-3-7-5-4-6-2/h4-9,12-17H,1,10-11H2,2-3H3;3H,1,4-5H2,2H3/b9-7+,20-14?;.
What are the key properties of 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane?
6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane has a molecular weight of 672.76 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[(3E)-2,4-difluorobuta-1,3-dienyl]-6-(4-methyl-5-prop-2-enoyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)thieno[3,2-c]pyridin-4-yl]-2-methylphthalazin-1-one;1-ethenoxy-2-methoxyethane is sourced from PubChem (CID 169134533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).