(2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol

C18H18FN5O3 — CID 67120338

IUPAC(2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OC[C@H](C)O)c(C)c34)cnc2[nH]1
InChIInChI=1S/C18H18FN5O3/c1-9-4-12-15(19)13(5-20-17(12)23-9)27-18-16-11(3)14(26-7-10(2)25)6-24(16)22-8-21-18/h4-6,8,10,25H,7H2,1-3H3,(H,20,23)/t10-/m0/s1
InChIKeySDISWWDGAUTYAI-JTQLQIEISA-N
MW371.37 g/mol
LogP2.91
Rot. Bonds5

About (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol

(2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol (PubChem CID 67120338) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol
PubChem CID67120338
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Name(2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OC[C@H](C)O)c(C)c34)cnc2[nH]1
InChIInChI=1S/C18H18FN5O3/c1-9-4-12-15(19)13(5-20-17(12)23-9)27-18-16-11(3)14(26-7-10(2)25)6-24(16)22-8-21-18/h4-6,8,10,25H,7H2,1-3H3,(H,20,23)/t10-/m0/s1
InChIKeySDISWWDGAUTYAI-JTQLQIEISA-N
XLogP2.91
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol?
The IUPAC name of (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol (CID 67120338) is (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol is Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@H](C)O)c(C)c34)cnc2[nH]1.
What is the InChIKey of (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol?
The InChIKey is SDISWWDGAUTYAI-JTQLQIEISA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-9-4-12-15(19)13(5-20-17(12)23-9)27-18-16-11(3)14(26-7-10(2)25)6-24(16)22-8-21-18/h4-6,8,10,25H,7H2,1-3H3,(H,20,23)/t10-/m0/s1.
What are the key properties of (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol?
(2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol has a molecular weight of 371.37 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-ol is sourced from PubChem (CID 67120338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).