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

C21H22F2N8O2 — CID 174200231

IUPAC3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one
SMILESCOc1nc(NC2CCCN(C)C2=O)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C21H22F2N8O2/c1-29-8-3-4-15(20(29)32)24-21-25-19(33-2)18-13(7-9-30(18)27-21)12-5-6-14-16(10-12)31(28-26-14)11-17(22)23/h5-7,9-10,15,17H,3-4,8,11H2,1-2H3,(H,24,27)
InChIKeyNIKWMSIVMOZHSJ-UHFFFAOYSA-N
MW456.46 g/mol
LogP2.45
Rot. Bonds6

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

3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one (PubChem CID 174200231) has the molecular formula C21H22F2N8O2 and a molecular weight of 456.46 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]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one
PubChem CID174200231
Molecular FormulaC21H22F2N8O2
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Name3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one
SMILESCOc1nc(NC2CCCN(C)C2=O)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C21H22F2N8O2/c1-29-8-3-4-15(20(29)32)24-21-25-19(33-2)18-13(7-9-30(18)27-21)12-5-6-14-16(10-12)31(28-26-14)11-17(22)23/h5-7,9-10,15,17H,3-4,8,11H2,1-2H3,(H,24,27)
InChIKeyNIKWMSIVMOZHSJ-UHFFFAOYSA-N
XLogP2.45
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.45
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]-1-methylpiperidin-2-one?
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]-1-methylpiperidin-2-one (CID 174200231) is 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one.
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]-1-methylpiperidin-2-one?
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]-1-methylpiperidin-2-one is COc1nc(NC2CCCN(C)C2=O)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]-1-methylpiperidin-2-one?
The InChIKey is NIKWMSIVMOZHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8O2/c1-29-8-3-4-15(20(29)32)24-21-25-19(33-2)18-13(7-9-30(18)27-21)12-5-6-14-16(10-12)31(28-26-14)11-17(22)23/h5-7,9-10,15,17H,3-4,8,11H2,1-2H3,(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]-1-methylpiperidin-2-one?
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one has a molecular weight of 456.46 g/mol, XLogP of 2.45, 6 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]-1-methylpiperidin-2-one is sourced from PubChem (CID 174200231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).