1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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

C34H33FN6O2S — CID 169134767

IUPAC1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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)C5)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nc2C1
InChIInChI=1S/C34H33FN6O2S/c1-5-29(42)40-13-14-41-28(19-40)36-34(38-41)32-30(25-9-8-24(35)17-27(25)43-20(2)3)33-26(11-15-44-33)31(37-32)22-6-7-23-18-39(4)12-10-21(23)16-22/h5-9,11,15-17,20H,1,10,12-14,18-19H2,2-4H3
InChIKeyBPNYDJUWHZHSAB-UHFFFAOYSA-N
MW608.74 g/mol
LogP6.33
Rot. Bonds6

About 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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-propan-2-yloxyphenyl)-4-(2-methyl-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 169134767) has the molecular formula C34H33FN6O2S and a molecular weight of 608.74 g/mol. Its IUPAC name is 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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-propan-2-yloxyphenyl)-4-(2-methyl-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 CID169134767
Molecular FormulaC34H33FN6O2S
Molecular Weight608.74 g/mol
Exact Mass608.24
IUPAC Name1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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)C5)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nc2C1
InChIInChI=1S/C34H33FN6O2S/c1-5-29(42)40-13-14-41-28(19-40)36-34(38-41)32-30(25-9-8-24(35)17-27(25)43-20(2)3)33-26(11-15-44-33)31(37-32)22-6-7-23-18-39(4)12-10-21(23)16-22/h5-9,11,15-17,20H,1,10,12-14,18-19H2,2-4H3
InChIKeyBPNYDJUWHZHSAB-UHFFFAOYSA-N
XLogP6.33
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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-propan-2-yloxyphenyl)-4-(2-methyl-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 169134767) is 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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-propan-2-yloxyphenyl)-4-(2-methyl-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-propan-2-yloxyphenyl)-4-(2-methyl-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)C5)c4ccsc4c3-c3ccc(F)cc3OC(C)C)nc2C1.
What is the InChIKey of 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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 BPNYDJUWHZHSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O2S/c1-5-29(42)40-13-14-41-28(19-40)36-34(38-41)32-30(25-9-8-24(35)17-27(25)43-20(2)3)33-26(11-15-44-33)31(37-32)22-6-7-23-18-39(4)12-10-21(23)16-22/h5-9,11,15-17,20H,1,10,12-14,18-19H2,2-4H3.
What are the key properties of 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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-propan-2-yloxyphenyl)-4-(2-methyl-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 608.74 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-(4-fluoro-2-propan-2-yloxyphenyl)-4-(2-methyl-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 169134767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).