(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol

C20H21FN4O4 — CID 11495012

IUPAC(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
InChIInChI=1S/C20H21FN4O4/c1-11-6-14-15(24-11)4-5-16(18(14)21)29-20-19-12(2)17(7-25(19)23-10-22-20)28-9-13(26)8-27-3/h4-7,10,13,24,26H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyHXSAWRBPCYILHG-CYBMUJFWSA-N
MW400.41 g/mol
LogP3.14
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]oxy-3-methoxypropan-2-ol

(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol (PubChem CID 11495012) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 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]oxy-3-methoxypropan-2-ol.

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]oxy-3-methoxypropan-2-ol
PubChem CID11495012
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
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]oxy-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
InChIInChI=1S/C20H21FN4O4/c1-11-6-14-15(24-11)4-5-16(18(14)21)29-20-19-12(2)17(7-25(19)23-10-22-20)28-9-13(26)8-27-3/h4-7,10,13,24,26H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyHXSAWRBPCYILHG-CYBMUJFWSA-N
XLogP3.14
TPSA93.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]oxy-3-methoxypropan-2-ol?
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]oxy-3-methoxypropan-2-ol (CID 11495012) is (2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol.
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]oxy-3-methoxypropan-2-ol?
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]oxy-3-methoxypropan-2-ol is COC[C@@H](O)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C.
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]oxy-3-methoxypropan-2-ol?
The InChIKey is HXSAWRBPCYILHG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21FN4O4/c1-11-6-14-15(24-11)4-5-16(18(14)21)29-20-19-12(2)17(7-25(19)23-10-22-20)28-9-13(26)8-27-3/h4-7,10,13,24,26H,8-9H2,1-3H3/t13-/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]oxy-3-methoxypropan-2-ol?
(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol has a molecular weight of 400.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]oxy-3-methoxypropan-2-ol is sourced from PubChem (CID 11495012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).