[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C21H18FN5O6 — CID 138472805

IUPAC[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCOC1O[C@@H]2[C@H](O1)[C@@](F)(COC(=O)c1ccccc1)O[C@@]2(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C21H18FN5O6/c1-29-19-31-15-16(32-19)21(22,10-30-18(28)12-5-3-2-4-6-12)33-20(15,9-23)14-8-7-13-17(24)25-11-26-27(13)14/h2-8,11,15-16,19H,10H2,1H3,(H2,24,25,26)/t15-,16+,19?,20+,21-/m1/s1
InChIKeyDYVBDRJWQRJNFD-ZJEAFUIXSA-N
MW455.40 g/mol
LogP1.30
Rot. Bonds5

About [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 138472805) has the molecular formula C21H18FN5O6 and a molecular weight of 455.40 g/mol. Its IUPAC name is [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
PubChem CID138472805
Molecular FormulaC21H18FN5O6
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCOC1O[C@@H]2[C@H](O1)[C@@](F)(COC(=O)c1ccccc1)O[C@@]2(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C21H18FN5O6/c1-29-19-31-15-16(32-19)21(22,10-30-18(28)12-5-3-2-4-6-12)33-20(15,9-23)14-8-7-13-17(24)25-11-26-27(13)14/h2-8,11,15-16,19H,10H2,1H3,(H2,24,25,26)/t15-,16+,19?,20+,21-/m1/s1
InChIKeyDYVBDRJWQRJNFD-ZJEAFUIXSA-N
XLogP1.30
TPSA143.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The IUPAC name of [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 138472805) is [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The canonical SMILES for [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is COC1O[C@@H]2[C@H](O1)[C@@](F)(COC(=O)c1ccccc1)O[C@@]2(C#N)c1ccc2c(N)ncnn12.
What is the InChIKey of [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The InChIKey is DYVBDRJWQRJNFD-ZJEAFUIXSA-N. The full InChI is InChI=1S/C21H18FN5O6/c1-29-19-31-15-16(32-19)21(22,10-30-18(28)12-5-3-2-4-6-12)33-20(15,9-23)14-8-7-13-17(24)25-11-26-27(13)14/h2-8,11,15-16,19H,10H2,1H3,(H2,24,25,26)/t15-,16+,19?,20+,21-/m1/s1.
What are the key properties of [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 455.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 138472805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).