6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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

C35H30F2N6O4S — CID 169133887

IUPAC6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(=O)n(C)ncc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C35H30F2N6O4S/c1-5-29(44)42-9-10-43-27(19(42)2)17-26(40-43)33-31(30-25(37)15-22(36)16-28(30)47-12-11-46-4)34-24(8-13-48-34)32(39-33)20-6-7-23-21(14-20)18-38-41(3)35(23)45/h5-8,13-19H,1,9-12H2,2-4H3/t19-/m1/s1
InChIKeyUOZFLPBATMGBSE-LJQANCHMSA-N
MW668.73 g/mol
LogP6.13
Rot. Bonds8

About 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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

6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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 (PubChem CID 169133887) has the molecular formula C35H30F2N6O4S and a molecular weight of 668.73 g/mol. Its IUPAC name is 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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.

Molecular Properties

Compound Name6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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
PubChem CID169133887
Molecular FormulaC35H30F2N6O4S
Molecular Weight668.73 g/mol
Exact Mass668.20
IUPAC Name6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(=O)n(C)ncc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C
InChIInChI=1S/C35H30F2N6O4S/c1-5-29(44)42-9-10-43-27(19(42)2)17-26(40-43)33-31(30-25(37)15-22(36)16-28(30)47-12-11-46-4)34-24(8-13-48-34)32(39-33)20-6-7-23-21(14-20)18-38-41(3)35(23)45/h5-8,13-19H,1,9-12H2,2-4H3/t19-/m1/s1
InChIKeyUOZFLPBATMGBSE-LJQANCHMSA-N
XLogP6.13
TPSA104.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.73
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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?
The IUPAC name of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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 (CID 169133887) is 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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.
What is the SMILES notation for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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?
The canonical SMILES for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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 is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(=O)n(C)ncc5c4)c4ccsc4c3-c3c(F)cc(F)cc3OCCOC)cc2[C@H]1C.
What is the InChIKey of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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?
The InChIKey is UOZFLPBATMGBSE-LJQANCHMSA-N. The full InChI is InChI=1S/C35H30F2N6O4S/c1-5-29(44)42-9-10-43-27(19(42)2)17-26(40-43)33-31(30-25(37)15-22(36)16-28(30)47-12-11-46-4)34-24(8-13-48-34)32(39-33)20-6-7-23-21(14-20)18-38-41(3)35(23)45/h5-8,13-19H,1,9-12H2,2-4H3/t19-/m1/s1.
What are the key properties of 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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?
6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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 has a molecular weight of 668.73 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-6-[(4R)-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 is sourced from PubChem (CID 169133887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).