1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone

C22H25FN8O2 — CID 170642213

IUPAC1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-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(C(C)C)c4c3)c12
InChIInChI=1S/C22H25FN8O2/c1-12(2)31-19-9-14(5-6-17(19)26-28-31)15-7-8-30-20(15)21(33-4)25-22(27-30)24-18-11-29(13(3)32)10-16(18)23/h5-9,12,16,18H,10-11H2,1-4H3,(H,24,27)/t16-,18+/m0/s1
InChIKeyAKSACMYMPSBBOJ-FUHWJXTLSA-N
MW452.49 g/mol
LogP2.71
Rot. Bonds5

About 1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-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-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone (PubChem CID 170642213) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-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-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
PubChem CID170642213
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-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(C(C)C)c4c3)c12
InChIInChI=1S/C22H25FN8O2/c1-12(2)31-19-9-14(5-6-17(19)26-28-31)15-7-8-30-20(15)21(33-4)25-22(27-30)24-18-11-29(13(3)32)10-16(18)23/h5-9,12,16,18H,10-11H2,1-4H3,(H,24,27)/t16-,18+/m0/s1
InChIKeyAKSACMYMPSBBOJ-FUHWJXTLSA-N
XLogP2.71
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.71
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-propan-2-ylbenzotriazol-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-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone (CID 170642213) is 1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-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-propan-2-ylbenzotriazol-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-propan-2-ylbenzotriazol-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(C(C)C)c4c3)c12.
What is the InChIKey of 1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone?
The InChIKey is AKSACMYMPSBBOJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-12(2)31-19-9-14(5-6-17(19)26-28-31)15-7-8-30-20(15)21(33-4)25-22(27-30)24-18-11-29(13(3)32)10-16(18)23/h5-9,12,16,18H,10-11H2,1-4H3,(H,24,27)/t16-,18+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-fluoro-4-[[4-methoxy-5-(3-propan-2-ylbenzotriazol-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-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone has a molecular weight of 452.49 g/mol, XLogP of 2.71, 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-propan-2-ylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 170642213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).