3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol

C18H19F2N5O2 — CID 71187352

IUPAC3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol
SMILESNc1ncnn2c(C3(O)CCCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C18H19F2N5O2/c19-13-4-10(5-14(20)12(13)7-26)11-6-15(18(27)2-1-3-22-8-18)25-16(11)17(21)23-9-24-25/h4-6,9,22,26-27H,1-3,7-8H2,(H2,21,23,24)
InChIKeyLXPMJANBDWUYCE-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.32
Rot. Bonds3

About 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol

3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol (PubChem CID 71187352) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol.

Molecular Properties

Compound Name3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol
PubChem CID71187352
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC Name3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol
SMILESNc1ncnn2c(C3(O)CCCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12
InChIInChI=1S/C18H19F2N5O2/c19-13-4-10(5-14(20)12(13)7-26)11-6-15(18(27)2-1-3-22-8-18)25-16(11)17(21)23-9-24-25/h4-6,9,22,26-27H,1-3,7-8H2,(H2,21,23,24)
InChIKeyLXPMJANBDWUYCE-UHFFFAOYSA-N
XLogP1.32
TPSA108.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol?
The IUPAC name of 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol (CID 71187352) is 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol.
What is the SMILES notation for 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol?
The canonical SMILES for 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol is Nc1ncnn2c(C3(O)CCCNC3)cc(-c3cc(F)c(CO)c(F)c3)c12.
What is the InChIKey of 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol?
The InChIKey is LXPMJANBDWUYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2/c19-13-4-10(5-14(20)12(13)7-26)11-6-15(18(27)2-1-3-22-8-18)25-16(11)17(21)23-9-24-25/h4-6,9,22,26-27H,1-3,7-8H2,(H2,21,23,24).
What are the key properties of 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol?
3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol has a molecular weight of 375.38 g/mol, XLogP of 1.32, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-3-ol is sourced from PubChem (CID 71187352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).