[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol

C15H16FN5O2S — CID 59185472

IUPAC[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESC[C@H]1[C@H](F)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C15H16FN5O2S/c1-7-10(5-22)23-13(11(7)16)9-4-8(15-18-2-3-24-15)12-14(17)19-6-20-21(9)12/h2-4,6-7,10-11,13,22H,5H2,1H3,(H2,17,19,20)/t7-,10-,11+,13+/m1/s1
InChIKeyLUTCCESNMMSMKR-XDRUHAPNSA-N
MW349.39 g/mol
LogP1.84
Rot. Bonds3

About [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol

[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol (PubChem CID 59185472) has the molecular formula C15H16FN5O2S and a molecular weight of 349.39 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
PubChem CID59185472
Molecular FormulaC15H16FN5O2S
Molecular Weight349.39 g/mol
Exact Mass349.10
IUPAC Name[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol
SMILESC[C@H]1[C@H](F)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO
InChIInChI=1S/C15H16FN5O2S/c1-7-10(5-22)23-13(11(7)16)9-4-8(15-18-2-3-24-15)12-14(17)19-6-20-21(9)12/h2-4,6-7,10-11,13,22H,5H2,1H3,(H2,17,19,20)/t7-,10-,11+,13+/m1/s1
InChIKeyLUTCCESNMMSMKR-XDRUHAPNSA-N
XLogP1.84
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol (CID 59185472) is [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol is C[C@H]1[C@H](F)[C@H](c2cc(-c3nccs3)c3c(N)ncnn23)O[C@@H]1CO.
What is the InChIKey of [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
The InChIKey is LUTCCESNMMSMKR-XDRUHAPNSA-N. The full InChI is InChI=1S/C15H16FN5O2S/c1-7-10(5-22)23-13(11(7)16)9-4-8(15-18-2-3-24-15)12-14(17)19-6-20-21(9)12/h2-4,6-7,10-11,13,22H,5H2,1H3,(H2,17,19,20)/t7-,10-,11+,13+/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol?
[(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol has a molecular weight of 349.39 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-5-[4-amino-5-(1,3-thiazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 59185472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).