2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C20H16Cl2N8O2 — CID 170427078

IUPAC2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)Cn2cncn2)C1
InChIInChI=1S/C20H16Cl2N8O2/c21-13-5-15(32-4-1-23)18-17(12-6-25-26-7-12)14-8-28(2-3-30(14)20(18)19(13)22)16(31)9-29-11-24-10-27-29/h5-7,10-11H,2-4,8-9H2,(H,25,26)
InChIKeyIPSGURBJARKFFC-UHFFFAOYSA-N
MW471.31 g/mol
LogP2.87
Rot. Bonds5

About 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427078) has the molecular formula C20H16Cl2N8O2 and a molecular weight of 471.31 g/mol. Its IUPAC name is 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170427078
Molecular FormulaC20H16Cl2N8O2
Molecular Weight471.31 g/mol
Exact Mass470.08
IUPAC Name2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)Cn2cncn2)C1
InChIInChI=1S/C20H16Cl2N8O2/c21-13-5-15(32-4-1-23)18-17(12-6-25-26-7-12)14-8-28(2-3-30(14)20(18)19(13)22)16(31)9-29-11-24-10-27-29/h5-7,10-11H,2-4,8-9H2,(H,25,26)
InChIKeyIPSGURBJARKFFC-UHFFFAOYSA-N
XLogP2.87
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile with MolForge

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

Launch Full Analysis

Related Compounds

US20230391786, Example 113
CID 170426668
US20230391786, Example 202
CID 170426677
US20230391786, Example 288
CID 170426842
US20230391786, Example 280
CID 170426871
US20230391786, Example 88
CID 170426894
US20230391786, Example 283
CID 170426915
US20230391786, Example 89
CID 170426933
US20230391786, Example 290
CID 170426991
US20230391786, Example 153
CID 170426998
US20230391786, Example 232
CID 170427005
US20230391786, Example 91
CID 170427073
US20230391786, Example 281
CID 170427085

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427078) is 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CCN(C(=O)Cn2cncn2)C1.
What is the InChIKey of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is IPSGURBJARKFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N8O2/c21-13-5-15(32-4-1-23)18-17(12-6-25-26-7-12)14-8-28(2-3-30(14)20(18)19(13)22)16(31)9-29-11-24-10-27-29/h5-7,10-11H,2-4,8-9H2,(H,25,26).
What are the key properties of 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 471.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-10-(1H-pyrazol-4-yl)-2-[2-(1,2,4-triazol-1-yl)acetyl]-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170427078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).