1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one

C33H31FN6O3S — CID 169133902

IUPAC1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)nc2C1
InChIInChI=1S/C33H31FN6O3S/c1-3-28(41)39-11-12-40-27(19-39)36-33(38-40)31-29(24-7-6-23(34)17-26(24)43-14-13-42-2)32-25(9-15-44-32)30(37-31)21-4-5-22-18-35-10-8-20(22)16-21/h3-7,9,15-17,35H,1,8,10-14,18-19H2,2H3
InChIKeyPKYWGSGXXJHSEJ-UHFFFAOYSA-N
MW610.72 g/mol
LogP5.23
Rot. Bonds8

About 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one

1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 169133902) has the molecular formula C33H31FN6O3S and a molecular weight of 610.72 g/mol. Its IUPAC name is 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
PubChem CID169133902
Molecular FormulaC33H31FN6O3S
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)nc2C1
InChIInChI=1S/C33H31FN6O3S/c1-3-28(41)39-11-12-40-27(19-39)36-33(38-40)31-29(24-7-6-23(34)17-26(24)43-14-13-42-2)32-25(9-15-44-32)30(37-31)21-4-5-22-18-35-10-8-20(22)16-21/h3-7,9,15-17,35H,1,8,10-14,18-19H2,2H3
InChIKeyPKYWGSGXXJHSEJ-UHFFFAOYSA-N
XLogP5.23
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one (CID 169133902) is 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3nc(-c4ccc5c(c4)CCNC5)c4ccsc4c3-c3ccc(F)cc3OCCOC)nc2C1.
What is the InChIKey of 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one?
The InChIKey is PKYWGSGXXJHSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O3S/c1-3-28(41)39-11-12-40-27(19-39)36-33(38-40)31-29(24-7-6-23(34)17-26(24)43-14-13-42-2)32-25(9-15-44-32)30(37-31)21-4-5-22-18-35-10-8-20(22)16-21/h3-7,9,15-17,35H,1,8,10-14,18-19H2,2H3.
What are the key properties of 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one?
1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 610.72 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)thieno[3,2-c]pyridin-6-yl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 169133902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).