4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol

C22H23F2N7O2 — CID 170641745

IUPAC4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol
SMILESCOc1nc(NC23CCC(O)(CC2)C3)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C22H23F2N7O2/c1-33-19-18-14(13-2-3-15-16(10-13)31(29-27-15)11-17(23)24)4-9-30(18)28-20(25-19)26-21-5-7-22(32,12-21)8-6-21/h2-4,9-10,17,32H,5-8,11-12H2,1H3,(H,26,28)
InChIKeyTZCYNTJSJXFGTR-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.27
Rot. Bonds6

About 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol

4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol (PubChem CID 170641745) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol.

Molecular Properties

Compound Name4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol
PubChem CID170641745
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol
SMILESCOc1nc(NC23CCC(O)(CC2)C3)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C22H23F2N7O2/c1-33-19-18-14(13-2-3-15-16(10-13)31(29-27-15)11-17(23)24)4-9-30(18)28-20(25-19)26-21-5-7-22(32,12-21)8-6-21/h2-4,9-10,17,32H,5-8,11-12H2,1H3,(H,26,28)
InChIKeyTZCYNTJSJXFGTR-UHFFFAOYSA-N
XLogP3.27
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol?
The IUPAC name of 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol (CID 170641745) is 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol.
What is the SMILES notation for 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol?
The canonical SMILES for 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol is COc1nc(NC23CCC(O)(CC2)C3)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol?
The InChIKey is TZCYNTJSJXFGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-33-19-18-14(13-2-3-15-16(10-13)31(29-27-15)11-17(23)24)4-9-30(18)28-20(25-19)26-21-5-7-22(32,12-21)8-6-21/h2-4,9-10,17,32H,5-8,11-12H2,1H3,(H,26,28).
What are the key properties of 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol?
4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol has a molecular weight of 455.47 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]bicyclo[2.2.1]heptan-1-ol is sourced from PubChem (CID 170641745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).