1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone

C21H20F4N8O2 — CID 170642189

IUPAC1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone
SMILESCOc1nc(N[C@@H]2CN(C(C)=O)C[C@@H]2F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12
InChIInChI=1S/C21H20F4N8O2/c1-11(34)31-8-14(22)16(9-31)26-20-27-19(35-2)18-13(5-6-32(18)29-20)12-3-4-15-17(7-12)33(30-28-15)10-21(23,24)25/h3-7,14,16H,8-10H2,1-2H3,(H,26,29)/t14-,16+/m0/s1
InChIKeyATZRCYDCDRJVCJ-GOEBONIOSA-N
MW492.44 g/mol
LogP2.69
Rot. Bonds5

About 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone

1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone (PubChem CID 170642189) has the molecular formula C21H20F4N8O2 and a molecular weight of 492.44 g/mol. Its IUPAC name is 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone
PubChem CID170642189
Molecular FormulaC21H20F4N8O2
Molecular Weight492.44 g/mol
Exact Mass492.16
IUPAC Name1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone
SMILESCOc1nc(N[C@@H]2CN(C(C)=O)C[C@@H]2F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12
InChIInChI=1S/C21H20F4N8O2/c1-11(34)31-8-14(22)16(9-31)26-20-27-19(35-2)18-13(5-6-32(18)29-20)12-3-4-15-17(7-12)33(30-28-15)10-21(23,24)25/h3-7,14,16H,8-10H2,1-2H3,(H,26,29)/t14-,16+/m0/s1
InChIKeyATZRCYDCDRJVCJ-GOEBONIOSA-N
XLogP2.69
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone (CID 170642189) is 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone is COc1nc(N[C@@H]2CN(C(C)=O)C[C@@H]2F)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12.
What is the InChIKey of 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone?
The InChIKey is ATZRCYDCDRJVCJ-GOEBONIOSA-N. The full InChI is InChI=1S/C21H20F4N8O2/c1-11(34)31-8-14(22)16(9-31)26-20-27-19(35-2)18-13(5-6-32(18)29-20)12-3-4-15-17(7-12)33(30-28-15)10-21(23,24)25/h3-7,14,16H,8-10H2,1-2H3,(H,26,29)/t14-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone?
1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone has a molecular weight of 492.44 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-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]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 170642189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).