7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one

C36H33F2N5O4S — CID 169134433

IUPAC7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)(C)O)cc2C1C
InChIInChI=1S/C36H33F2N5O4S/c1-5-30(45)42-9-10-43-27(19(42)2)16-26(41-43)34-32(31-25(38)14-23(37)15-28(31)47-18-36(3,4)46)35-24(8-11-48-35)33(40-34)21-7-6-20-13-29(44)39-17-22(20)12-21/h5-8,11-12,14-16,19,46H,1,9-10,13,17-18H2,2-4H3,(H,39,44)
InChIKeyGXEBCBFSZDXJRW-UHFFFAOYSA-N
MW669.75 g/mol
LogP6.18
Rot. Bonds7

About 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one

7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 169134433) has the molecular formula C36H33F2N5O4S and a molecular weight of 669.75 g/mol. Its IUPAC name is 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID169134433
Molecular FormulaC36H33F2N5O4S
Molecular Weight669.75 g/mol
Exact Mass669.22
IUPAC Name7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)(C)O)cc2C1C
InChIInChI=1S/C36H33F2N5O4S/c1-5-30(45)42-9-10-43-27(19(42)2)16-26(41-43)34-32(31-25(38)14-23(37)15-28(31)47-18-36(3,4)46)35-24(8-11-48-35)33(40-34)21-7-6-20-13-29(44)39-17-22(20)12-21/h5-8,11-12,14-16,19,46H,1,9-10,13,17-18H2,2-4H3,(H,39,44)
InChIKeyGXEBCBFSZDXJRW-UHFFFAOYSA-N
XLogP6.18
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.75
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one (CID 169134433) is 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CNC(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OCC(C)(C)O)cc2C1C.
What is the InChIKey of 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is GXEBCBFSZDXJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F2N5O4S/c1-5-30(45)42-9-10-43-27(19(42)2)16-26(41-43)34-32(31-25(38)14-23(37)15-28(31)47-18-36(3,4)46)35-24(8-11-48-35)33(40-34)21-7-6-20-13-29(44)39-17-22(20)12-21/h5-8,11-12,14-16,19,46H,1,9-10,13,17-18H2,2-4H3,(H,39,44).
What are the key properties of 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one?
7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 669.75 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[2,4-difluoro-6-(2-hydroxy-2-methylpropoxy)phenyl]-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]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 169134433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).