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

C20H20F2N8O2 — CID 174202903

IUPAC3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
SMILESCOc1nc(NC2CCN(C)C2=O)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C20H20F2N8O2/c1-28-7-6-14(19(28)31)23-20-24-18(32-2)17-12(5-8-29(17)26-20)11-3-4-13-15(9-11)30(27-25-13)10-16(21)22/h3-5,8-9,14,16H,6-7,10H2,1-2H3,(H,23,26)
InChIKeySZUUOXVFIFISSH-UHFFFAOYSA-N
MW442.43 g/mol
LogP2.06
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-methylpyrrolidin-2-one

3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one (PubChem CID 174202903) has the molecular formula C20H20F2N8O2 and a molecular weight of 442.43 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]-1-methylpyrrolidin-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-methylpyrrolidin-2-one
PubChem CID174202903
Molecular FormulaC20H20F2N8O2
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC Name3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
SMILESCOc1nc(NC2CCN(C)C2=O)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C20H20F2N8O2/c1-28-7-6-14(19(28)31)23-20-24-18(32-2)17-12(5-8-29(17)26-20)11-3-4-13-15(9-11)30(27-25-13)10-16(21)22/h3-5,8-9,14,16H,6-7,10H2,1-2H3,(H,23,26)
InChIKeySZUUOXVFIFISSH-UHFFFAOYSA-N
XLogP2.06
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one
CID 170642223
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641945
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803499
curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642354
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
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642555
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-1-(3-ethynyloxetan-3-yl)-3-fluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643092
1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide
CID 174159941
N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803681
1-[(3S)-3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642437
1-[(3R,4S)-3-fluoro-4-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
CID 170643058

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-methylpyrrolidin-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-methylpyrrolidin-2-one (CID 174202903) is 3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-2-one is COc1nc(NC2CCN(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-methylpyrrolidin-2-one?
The InChIKey is SZUUOXVFIFISSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O2/c1-28-7-6-14(19(28)31)23-20-24-18(32-2)17-12(5-8-29(17)26-20)11-3-4-13-15(9-11)30(27-25-13)10-16(21)22/h3-5,8-9,14,16H,6-7,10H2,1-2H3,(H,23,26).
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-methylpyrrolidin-2-one?
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one has a molecular weight of 442.43 g/mol, XLogP of 2.06, 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-methylpyrrolidin-2-one is sourced from PubChem (CID 174202903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).