7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one

C34H29F2N5O3S — CID 169136270

IUPAC7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CN(C)C(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC)cc2C1C
InChIInChI=1S/C34H29F2N5O3S/c1-5-28(42)40-9-10-41-26(18(40)2)16-25(38-41)33-31(30-24(36)14-22(35)15-27(30)44-4)34-23(8-11-45-34)32(37-33)20-7-6-19-13-29(43)39(3)17-21(19)12-20/h5-8,11-12,14-16,18H,1,9-10,13,17H2,2-4H3
InChIKeyLPLXRZOQMDXYEV-UHFFFAOYSA-N
MW625.70 g/mol
LogP6.38
Rot. Bonds5

About 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one

7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one (PubChem CID 169136270) has the molecular formula C34H29F2N5O3S and a molecular weight of 625.70 g/mol. Its IUPAC name is 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one
PubChem CID169136270
Molecular FormulaC34H29F2N5O3S
Molecular Weight625.70 g/mol
Exact Mass625.20
IUPAC Name7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CN(C)C(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC)cc2C1C
InChIInChI=1S/C34H29F2N5O3S/c1-5-28(42)40-9-10-41-26(18(40)2)16-25(38-41)33-31(30-24(36)14-22(35)15-27(30)44-4)34-23(8-11-45-34)32(37-33)20-7-6-19-13-29(43)39(3)17-21(19)12-20/h5-8,11-12,14-16,18H,1,9-10,13,17H2,2-4H3
InChIKeyLPLXRZOQMDXYEV-UHFFFAOYSA-N
XLogP6.38
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one (CID 169136270) is 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CN(C)C(=O)C5)c4ccsc4c3-c3c(F)cc(F)cc3OC)cc2C1C.
What is the InChIKey of 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is LPLXRZOQMDXYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O3S/c1-5-28(42)40-9-10-41-26(18(40)2)16-25(38-41)33-31(30-24(36)14-22(35)15-27(30)44-4)34-23(8-11-45-34)32(37-33)20-7-6-19-13-29(43)39(3)17-21(19)12-20/h5-8,11-12,14-16,18H,1,9-10,13,17H2,2-4H3.
What are the key properties of 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one?
7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 625.70 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(2,4-difluoro-6-methoxyphenyl)-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-methyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 169136270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).