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

C18H18FN5O4 — CID 67120334

IUPAC(2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol
SMILESCOC[C@H](O)COc1cn2ncnc(Oc3cnc4[nH]ccc4c3F)c2c1C
InChIInChI=1S/C18H18FN5O4/c1-10-14(27-8-11(25)7-26-2)6-24-16(10)18(22-9-23-24)28-13-5-21-17-12(15(13)19)3-4-20-17/h3-6,9,11,25H,7-8H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyYURPAQGUEKSIHK-NSHDSACASA-N
MW387.37 g/mol
LogP2.23
Rot. Bonds7

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

(2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol (PubChem CID 67120334) has the molecular formula C18H18FN5O4 and a molecular weight of 387.37 g/mol. Its IUPAC name is (2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol
PubChem CID67120334
Molecular FormulaC18H18FN5O4
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC Name(2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol
SMILESCOC[C@H](O)COc1cn2ncnc(Oc3cnc4[nH]ccc4c3F)c2c1C
InChIInChI=1S/C18H18FN5O4/c1-10-14(27-8-11(25)7-26-2)6-24-16(10)18(22-9-23-24)28-13-5-21-17-12(15(13)19)3-4-20-17/h3-6,9,11,25H,7-8H2,1-2H3,(H,20,21)/t11-/m0/s1
InChIKeyYURPAQGUEKSIHK-NSHDSACASA-N
XLogP2.23
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol?
The IUPAC name of (2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol (CID 67120334) is (2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-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 (2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol?
The canonical SMILES for (2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-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(Oc3cnc4[nH]ccc4c3F)c2c1C.
What is the InChIKey of (2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol?
The InChIKey is YURPAQGUEKSIHK-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN5O4/c1-10-14(27-8-11(25)7-26-2)6-24-16(10)18(22-9-23-24)28-13-5-21-17-12(15(13)19)3-4-20-17/h3-6,9,11,25H,7-8H2,1-2H3,(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol?
(2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol has a molecular weight of 387.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxy-3-methoxypropan-2-ol is sourced from PubChem (CID 67120334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).