1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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

C36H37FN6O3S — CID 169133955

IUPAC1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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)CCN(C(C)C)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)nc2C1
InChIInChI=1S/C36H37FN6O3S/c1-5-31(44)42-13-14-43-30(21-42)38-36(40-43)34-32(27-9-8-26(37)19-29(27)46-16-15-45-4)35-28(11-17-47-35)33(39-34)24-6-7-25-20-41(22(2)3)12-10-23(25)18-24/h5-9,11,17-19,22H,1,10,12-16,20-21H2,2-4H3
InChIKeyOHAQNNJARXPIOM-UHFFFAOYSA-N
MW652.80 g/mol
LogP6.35
Rot. Bonds9

About 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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 169133955) has the molecular formula C36H37FN6O3S and a molecular weight of 652.80 g/mol. Its IUPAC name is 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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 CID169133955
Molecular FormulaC36H37FN6O3S
Molecular Weight652.80 g/mol
Exact Mass652.26
IUPAC Name1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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)CCN(C(C)C)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)nc2C1
InChIInChI=1S/C36H37FN6O3S/c1-5-31(44)42-13-14-43-30(21-42)38-36(40-43)34-32(27-9-8-26(37)19-29(27)46-16-15-45-4)35-28(11-17-47-35)33(39-34)24-6-7-25-20-41(22(2)3)12-10-23(25)18-24/h5-9,11,17-19,22H,1,10,12-16,20-21H2,2-4H3
InChIKeyOHAQNNJARXPIOM-UHFFFAOYSA-N
XLogP6.35
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 56.35
H-Bond Donors ≤ 50
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-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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 169133955) is 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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)CCN(C(C)C)C5)c4ccsc4c3-c3ccc(F)cc3OCCOC)nc2C1.
What is the InChIKey of 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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 OHAQNNJARXPIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN6O3S/c1-5-31(44)42-13-14-43-30(21-42)38-36(40-43)34-32(27-9-8-26(37)19-29(27)46-16-15-45-4)35-28(11-17-47-35)33(39-34)24-6-7-25-20-41(22(2)3)12-10-23(25)18-24/h5-9,11,17-19,22H,1,10,12-16,20-21H2,2-4H3.
What are the key properties of 1-[2-[7-[4-fluoro-2-(2-methoxyethoxy)phenyl]-4-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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 652.80 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 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-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-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 169133955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).