3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile

C20H20F2N8O — CID 170642491

IUPAC3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile
SMILESCOc1nc(NCC(C)(C)C#N)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C20H20F2N8O/c1-20(2,10-23)11-24-19-25-18(31-3)17-13(6-7-29(17)27-19)12-4-5-14-15(8-12)30(28-26-14)9-16(21)22/h4-8,16H,9,11H2,1-3H3,(H,24,27)
InChIKeyYYKWTAJDLPOEQN-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.38
Rot. Bonds7

About 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile

3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile (PubChem CID 170642491) has the molecular formula C20H20F2N8O and a molecular weight of 426.43 g/mol. Its IUPAC name is 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile
PubChem CID170642491
Molecular FormulaC20H20F2N8O
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile
SMILESCOc1nc(NCC(C)(C)C#N)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C20H20F2N8O/c1-20(2,10-23)11-24-19-25-18(31-3)17-13(6-7-29(17)27-19)12-4-5-14-15(8-12)30(28-26-14)9-16(21)22/h4-8,16H,9,11H2,1-3H3,(H,24,27)
InChIKeyYYKWTAJDLPOEQN-UHFFFAOYSA-N
XLogP3.38
TPSA105.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile (CID 170642491) is 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile is COc1nc(NCC(C)(C)C#N)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile?
The InChIKey is YYKWTAJDLPOEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O/c1-20(2,10-23)11-24-19-25-18(31-3)17-13(6-7-29(17)27-19)12-4-5-14-15(8-12)30(28-26-14)9-16(21)22/h4-8,16H,9,11H2,1-3H3,(H,24,27).
What are the key properties of 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile?
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile has a molecular weight of 426.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 170642491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).