2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

C29H21F3N8O3S — CID 171903161

IUPAC2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCn7c(nnc7C(F)(F)F)C6)cc45)C(=O)C3S2)c1
InChIInChI=1S/C29H21F3N8O3S/c1-43-18-5-3-15(11-33)20(9-18)23-10-21-25(44-23)26(41)40(28(42)35-21)22-13-34-12-16-2-4-17(8-19(16)22)38-6-7-39-24(14-38)36-37-27(39)29(30,31)32/h2-5,8-10,12-13,21,25H,6-7,14H2,1H3,(H,35,42)
InChIKeyOLJODGPRXQWDFG-UHFFFAOYSA-N
MW618.60 g/mol
LogP4.33
Rot. Bonds4

About 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (PubChem CID 171903161) has the molecular formula C29H21F3N8O3S and a molecular weight of 618.60 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
PubChem CID171903161
Molecular FormulaC29H21F3N8O3S
Molecular Weight618.60 g/mol
Exact Mass618.14
IUPAC Name2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCn7c(nnc7C(F)(F)F)C6)cc45)C(=O)C3S2)c1
InChIInChI=1S/C29H21F3N8O3S/c1-43-18-5-3-15(11-33)20(9-18)23-10-21-25(44-23)26(41)40(28(42)35-21)22-13-34-12-16-2-4-17(8-19(16)22)38-6-7-39-24(14-38)36-37-27(39)29(30,31)32/h2-5,8-10,12-13,21,25H,6-7,14H2,1H3,(H,35,42)
InChIKeyOLJODGPRXQWDFG-UHFFFAOYSA-N
XLogP4.33
TPSA129.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.60
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The IUPAC name of 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (CID 171903161) is 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5ccc(N6CCn7c(nnc7C(F)(F)F)C6)cc45)C(=O)C3S2)c1.
What is the InChIKey of 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The InChIKey is OLJODGPRXQWDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N8O3S/c1-43-18-5-3-15(11-33)20(9-18)23-10-21-25(44-23)26(41)40(28(42)35-21)22-13-34-12-16-2-4-17(8-19(16)22)38-6-7-39-24(14-38)36-37-27(39)29(30,31)32/h2-5,8-10,12-13,21,25H,6-7,14H2,1H3,(H,35,42).
What are the key properties of 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile has a molecular weight of 618.60 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-[6-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]isoquinolin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 171903161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).