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

C21H23F2N7O3 — CID 170642539

IUPAC2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
SMILESCOc1nc(NC2CC(OCCO)C2)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C21H23F2N7O3/c1-32-20-19-15(12-2-3-16-17(8-12)30(28-26-16)11-18(22)23)4-5-29(19)27-21(25-20)24-13-9-14(10-13)33-7-6-31/h2-5,8,13-14,18,31H,6-7,9-11H2,1H3,(H,24,27)
InChIKeyVFDFDOSHFDNZOS-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.37
Rot. Bonds9

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

2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol (PubChem CID 170642539) has the molecular formula C21H23F2N7O3 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol.

Molecular Properties

Compound Name2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
PubChem CID170642539
Molecular FormulaC21H23F2N7O3
Molecular Weight459.46 g/mol
Exact Mass459.18
IUPAC Name2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
SMILESCOc1nc(NC2CC(OCCO)C2)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C21H23F2N7O3/c1-32-20-19-15(12-2-3-16-17(8-12)30(28-26-16)11-18(22)23)4-5-29(19)27-21(25-20)24-13-9-14(10-13)33-7-6-31/h2-5,8,13-14,18,31H,6-7,9-11H2,1H3,(H,24,27)
InChIKeyVFDFDOSHFDNZOS-UHFFFAOYSA-N
XLogP2.37
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol?
The IUPAC name of 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol (CID 170642539) is 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol.
What is the SMILES notation for 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol?
The canonical SMILES for 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol is COc1nc(NC2CC(OCCO)C2)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol?
The InChIKey is VFDFDOSHFDNZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N7O3/c1-32-20-19-15(12-2-3-16-17(8-12)30(28-26-16)11-18(22)23)4-5-29(19)27-21(25-20)24-13-9-14(10-13)33-7-6-31/h2-5,8,13-14,18,31H,6-7,9-11H2,1H3,(H,24,27).
What are the key properties of 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol?
2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol has a molecular weight of 459.46 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol is sourced from PubChem (CID 170642539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).