(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol

C12H17FN4O2 — CID 166753854

IUPAC(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol
SMILESCO[C@@](CO)(CF)CCc1ccc2c(N)ncnn12
InChIInChI=1S/C12H17FN4O2/c1-19-12(6-13,7-18)5-4-9-2-3-10-11(14)15-8-16-17(9)10/h2-3,8,18H,4-7H2,1H3,(H2,14,15,16)/t12-/m1/s1
InChIKeyPEDZICILJJLQMH-GFCCVEGCSA-N
MW268.29 g/mol
LogP0.59
Rot. Bonds6

About (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol

(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol (PubChem CID 166753854) has the molecular formula C12H17FN4O2 and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol.

Molecular Properties

Compound Name(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol
PubChem CID166753854
Molecular FormulaC12H17FN4O2
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol
SMILESCO[C@@](CO)(CF)CCc1ccc2c(N)ncnn12
InChIInChI=1S/C12H17FN4O2/c1-19-12(6-13,7-18)5-4-9-2-3-10-11(14)15-8-16-17(9)10/h2-3,8,18H,4-7H2,1H3,(H2,14,15,16)/t12-/m1/s1
InChIKeyPEDZICILJJLQMH-GFCCVEGCSA-N
XLogP0.59
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol?
The IUPAC name of (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol (CID 166753854) is (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol.
What is the SMILES notation for (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol?
The canonical SMILES for (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol is CO[C@@](CO)(CF)CCc1ccc2c(N)ncnn12.
What is the InChIKey of (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol?
The InChIKey is PEDZICILJJLQMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17FN4O2/c1-19-12(6-13,7-18)5-4-9-2-3-10-11(14)15-8-16-17(9)10/h2-3,8,18H,4-7H2,1H3,(H2,14,15,16)/t12-/m1/s1.
What are the key properties of (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol?
(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol has a molecular weight of 268.29 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-methoxybutan-1-ol is sourced from PubChem (CID 166753854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).