ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

C17H21ClN4O2 — CID 175895818

IUPACethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Cl)nn2cccc12
InChIInChI=1S/C17H21ClN4O2/c1-2-24-16(23)13-10-5-7-11(8-6-10)14(13)19-15-12-4-3-9-22(12)21-17(18)20-15/h3-4,9-11,13-14H,2,5-8H2,1H3,(H,19,20,21)/t10?,11?,13-,14-/m1/s1
InChIKeyQEAUPUSWGDMTQU-GVOSGWPFSA-N
MW348.83 g/mol
LogP3.16
Rot. Bonds4

About ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 175895818) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID175895818
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Nameethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Cl)nn2cccc12
InChIInChI=1S/C17H21ClN4O2/c1-2-24-16(23)13-10-5-7-11(8-6-10)14(13)19-15-12-4-3-9-22(12)21-17(18)20-15/h3-4,9-11,13-14H,2,5-8H2,1H3,(H,19,20,21)/t10?,11?,13-,14-/m1/s1
InChIKeyQEAUPUSWGDMTQU-GVOSGWPFSA-N
XLogP3.16
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate 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 ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate (CID 175895818) is ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1nc(Cl)nn2cccc12.
What is the InChIKey of ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is QEAUPUSWGDMTQU-GVOSGWPFSA-N. The full InChI is InChI=1S/C17H21ClN4O2/c1-2-24-16(23)13-10-5-7-11(8-6-10)14(13)19-15-12-4-3-9-22(12)21-17(18)20-15/h3-4,9-11,13-14H,2,5-8H2,1H3,(H,19,20,21)/t10?,11?,13-,14-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 175895818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).