2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C22H20Cl2N8O2 — CID 170428020

IUPAC2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCc1nc(C)n(CC(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)n1
InChIInChI=1S/C22H20Cl2N8O2/c1-12-28-13(2)32(29-12)11-18(33)30-4-5-31-16(10-30)19(14-8-26-27-9-14)20-17(34-6-3-25)7-15(23)21(24)22(20)31/h7-9H,4-6,10-11H2,1-2H3,(H,26,27)
InChIKeyYTZPJXPSKTVQBA-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.49
Rot. Bonds5

About 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170428020) has the molecular formula C22H20Cl2N8O2 and a molecular weight of 499.36 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170428020
Molecular FormulaC22H20Cl2N8O2
Molecular Weight499.36 g/mol
Exact Mass498.11
IUPAC Name2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCc1nc(C)n(CC(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)n1
InChIInChI=1S/C22H20Cl2N8O2/c1-12-28-13(2)32(29-12)11-18(33)30-4-5-31-16(10-30)19(14-8-26-27-9-14)20-17(34-6-3-25)7-15(23)21(24)22(20)31/h7-9H,4-6,10-11H2,1-2H3,(H,26,27)
InChIKeyYTZPJXPSKTVQBA-UHFFFAOYSA-N
XLogP3.49
TPSA117.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile with MolForge

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Related Compounds

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CID 170426668
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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 287
CID 170427078

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170428020) is 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is Cc1nc(C)n(CC(=O)N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)n1.
What is the InChIKey of 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is YTZPJXPSKTVQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N8O2/c1-12-28-13(2)32(29-12)11-18(33)30-4-5-31-16(10-30)19(14-8-26-27-9-14)20-17(34-6-3-25)7-15(23)21(24)22(20)31/h7-9H,4-6,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 499.36 g/mol, XLogP of 3.49, 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-2-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170428020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).