[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate

C21H22FN5O4 — CID 24824080

IUPAC[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)CN)c(C)c34)ccc2[nH]1
InChIInChI=1S/C21H22FN5O4/c1-11-6-14-15(26-11)4-5-16(19(14)22)31-21-20-13(3)17(8-27(20)25-10-24-21)29-9-12(2)30-18(28)7-23/h4-6,8,10,12,26H,7,9,23H2,1-3H3/t12-/m1/s1
InChIKeySJDOZKJTMVUAKV-GFCCVEGCSA-N
MW427.44 g/mol
LogP3.03
Rot. Bonds7

About [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate

[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate (PubChem CID 24824080) has the molecular formula C21H22FN5O4 and a molecular weight of 427.44 g/mol. Its IUPAC name is [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate
PubChem CID24824080
Molecular FormulaC21H22FN5O4
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Name[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)CN)c(C)c34)ccc2[nH]1
InChIInChI=1S/C21H22FN5O4/c1-11-6-14-15(26-11)4-5-16(19(14)22)31-21-20-13(3)17(8-27(20)25-10-24-21)29-9-12(2)30-18(28)7-23/h4-6,8,10,12,26H,7,9,23H2,1-3H3/t12-/m1/s1
InChIKeySJDOZKJTMVUAKV-GFCCVEGCSA-N
XLogP3.03
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate?
The IUPAC name of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate (CID 24824080) is [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate.
What is the SMILES notation for [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate?
The canonical SMILES for [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate is Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)CN)c(C)c34)ccc2[nH]1.
What is the InChIKey of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate?
The InChIKey is SJDOZKJTMVUAKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22FN5O4/c1-11-6-14-15(26-11)4-5-16(19(14)22)31-21-20-13(3)17(8-27(20)25-10-24-21)29-9-12(2)30-18(28)7-23/h4-6,8,10,12,26H,7,9,23H2,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate?
[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate has a molecular weight of 427.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] 2-aminoacetate is sourced from PubChem (CID 24824080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).