2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol

C21H22F3N7O3 — CID 170642892

IUPAC2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
SMILESCOc1nc(NC2CC(OCCO)C2)nn2ccc(-c3cc(F)c4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C21H22F3N7O3/c1-33-20-19-14(11-6-15(22)18-16(7-11)31(29-27-18)10-17(23)24)2-3-30(19)28-21(26-20)25-12-8-13(9-12)34-5-4-32/h2-3,6-7,12-13,17,32H,4-5,8-10H2,1H3,(H,25,28)
InChIKeyLKTXGLKXMMJNFV-UHFFFAOYSA-N
MW477.45 g/mol
LogP2.51
Rot. Bonds9

About 2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol

2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol (PubChem CID 170642892) has the molecular formula C21H22F3N7O3 and a molecular weight of 477.45 g/mol. Its IUPAC name is 2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-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)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
PubChem CID170642892
Molecular FormulaC21H22F3N7O3
Molecular Weight477.45 g/mol
Exact Mass477.17
IUPAC Name2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
SMILESCOc1nc(NC2CC(OCCO)C2)nn2ccc(-c3cc(F)c4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C21H22F3N7O3/c1-33-20-19-14(11-6-15(22)18-16(7-11)31(29-27-18)10-17(23)24)2-3-30(19)28-21(26-20)25-12-8-13(9-12)34-5-4-32/h2-3,6-7,12-13,17,32H,4-5,8-10H2,1H3,(H,25,28)
InChIKeyLKTXGLKXMMJNFV-UHFFFAOYSA-N
XLogP2.51
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-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)-7-fluorobenzotriazol-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)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol (CID 170642892) is 2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-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)-7-fluorobenzotriazol-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)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol is COc1nc(NC2CC(OCCO)C2)nn2ccc(-c3cc(F)c4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol?
The InChIKey is LKTXGLKXMMJNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3/c1-33-20-19-14(11-6-15(22)18-16(7-11)31(29-27-18)10-17(23)24)2-3-30(19)28-21(26-20)25-12-8-13(9-12)34-5-4-32/h2-3,6-7,12-13,17,32H,4-5,8-10H2,1H3,(H,25,28).
What are the key properties of 2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol?
2-[3-[[5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol has a molecular weight of 477.45 g/mol, XLogP of 2.51, 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)-7-fluorobenzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol is sourced from PubChem (CID 170642892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).