1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone

C21H22F2N8O2 — CID 170642702

IUPAC1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[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(CCF)c4c3)c12
InChIInChI=1S/C21H22F2N8O2/c1-12(32)29-10-15(23)17(11-29)24-21-25-20(33-2)19-14(5-7-31(19)27-21)13-3-4-16-18(9-13)30(8-6-22)28-26-16/h3-5,7,9,15,17H,6,8,10-11H2,1-2H3,(H,24,27)/t15-,17+/m0/s1
InChIKeyBXCMVUOECGVPOO-DOTOQJQBSA-N
MW456.46 g/mol
LogP2.10
Rot. Bonds6

About 1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone

1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 170642702) has the molecular formula C21H22F2N8O2 and a molecular weight of 456.46 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
PubChem CID170642702
Molecular FormulaC21H22F2N8O2
Molecular Weight456.46 g/mol
Exact Mass456.18
IUPAC Name1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[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(CCF)c4c3)c12
InChIInChI=1S/C21H22F2N8O2/c1-12(32)29-10-15(23)17(11-29)24-21-25-20(33-2)19-14(5-7-31(19)27-21)13-3-4-16-18(9-13)30(8-6-22)28-26-16/h3-5,7,9,15,17H,6,8,10-11H2,1-2H3,(H,24,27)/t15-,17+/m0/s1
InChIKeyBXCMVUOECGVPOO-DOTOQJQBSA-N
XLogP2.10
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 ≤ 52.10
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-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone (CID 170642702) is 1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[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-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[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(CCF)c4c3)c12.
What is the InChIKey of 1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is BXCMVUOECGVPOO-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H22F2N8O2/c1-12(32)29-10-15(23)17(11-29)24-21-25-20(33-2)19-14(5-7-31(19)27-21)13-3-4-16-18(9-13)30(8-6-22)28-26-16/h3-5,7,9,15,17H,6,8,10-11H2,1-2H3,(H,24,27)/t15-,17+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone?
1-[(3S,4R)-3-fluoro-4-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 456.46 g/mol, XLogP of 2.10, 6 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-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 170642702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).