6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

C33H28F2N6O3S — CID 169134970

About 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one

6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 169134970) has the molecular formula C33H28F2N6O3S and a molecular weight of 626.69 g/mol. Its IUPAC name is 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 169134970
• Molecular Formula: C33H28F2N6O3S
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.19
• IUPAC Name: 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: C=C(F)C(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCNC5=O)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nc2C1
• InChI: InChI=1S/C33H28F2N6O3S/c1-17(2)44-25-15-21(35)5-7-23(25)27-29(31-37-26-16-40(33(43)18(3)34)11-12-41(26)39-31)38-28(24-9-13-45-30(24)27)20-4-6-22-19(14-20)8-10-36-32(22)42/h4-7,9,13-15,17H,3,8,10-12,16H2,1-2H3,(H,36,42)
• InChIKey: GDGNVJXHMISFKA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one (CID 169134970) is 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is C=C(F)C(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCNC5=O)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nc2C1.

What is the InChIKey of 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is GDGNVJXHMISFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N6O3S/c1-17(2)44-25-15-21(35)5-7-23(25)27-29(31-37-26-16-40(33(43)18(3)34)11-12-41(26)39-31)38-28(24-9-13-45-30(24)27)20-4-6-22-19(14-20)8-10-36-32(22)42/h4-7,9,13-15,17H,3,8,10-12,16H2,1-2H3,(H,36,42).

What are the key properties of 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 626.69 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-(4-fluoro-2-propan-2-yloxyphenyl)-6-[7-(2-fluoroprop-2-enoyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]thieno[3,2-c]pyridin-4-yl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 169134970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).