(3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

C18H21FN6O2 — CID 66952649

IUPAC(3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESN[C@@H]1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(O)c4)c23)C[C@H]1O
InChIInChI=1S/C18H21FN6O2/c19-13-2-1-12(7-15(13)26)23-18-17-11(3-6-25(17)22-10-21-18)8-24-5-4-14(20)16(27)9-24/h1-3,6-7,10,14,16,26-27H,4-5,8-9,20H2,(H,21,22,23)/t14-,16-/m1/s1
InChIKeyOUMQGMOBKXMXSY-GDBMZVCRSA-N
MW372.40 g/mol
LogP1.21
Rot. Bonds4

About (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol

(3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (PubChem CID 66952649) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
PubChem CID66952649
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name(3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
SMILESN[C@@H]1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(O)c4)c23)C[C@H]1O
InChIInChI=1S/C18H21FN6O2/c19-13-2-1-12(7-15(13)26)23-18-17-11(3-6-25(17)22-10-21-18)8-24-5-4-14(20)16(27)9-24/h1-3,6-7,10,14,16,26-27H,4-5,8-9,20H2,(H,21,22,23)/t14-,16-/m1/s1
InChIKeyOUMQGMOBKXMXSY-GDBMZVCRSA-N
XLogP1.21
TPSA111.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol (CID 66952649) is (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is N[C@@H]1CCN(Cc2ccn3ncnc(Nc4ccc(F)c(O)c4)c23)C[C@H]1O.
What is the InChIKey of (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
The InChIKey is OUMQGMOBKXMXSY-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H21FN6O2/c19-13-2-1-12(7-15(13)26)23-18-17-11(3-6-25(17)22-10-21-18)8-24-5-4-14(20)16(27)9-24/h1-3,6-7,10,14,16,26-27H,4-5,8-9,20H2,(H,21,22,23)/t14-,16-/m1/s1.
What are the key properties of (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol?
(3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol has a molecular weight of 372.40 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 66952649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).