1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone

C19H19FN8O2 — CID 170641792

IUPAC1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone
SMILESCOc1nc(N[C@@H]2CN(C(C)=O)C[C@@H]2F)nn2ccc(-c3cnc4nccn4c3)c12
InChIInChI=1S/C19H19FN8O2/c1-11(29)27-9-14(20)15(10-27)23-18-24-17(30-2)16-13(3-5-28(16)25-18)12-7-22-19-21-4-6-26(19)8-12/h3-8,14-15H,9-10H2,1-2H3,(H,23,25)/t14-,15+/m0/s1
InChIKeyNTGUFOZNGOBWID-LSDHHAIUSA-N
MW410.41 g/mol
LogP1.43
Rot. Bonds4

About 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone

1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone (PubChem CID 170641792) has the molecular formula C19H19FN8O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone
PubChem CID170641792
Molecular FormulaC19H19FN8O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone
SMILESCOc1nc(N[C@@H]2CN(C(C)=O)C[C@@H]2F)nn2ccc(-c3cnc4nccn4c3)c12
InChIInChI=1S/C19H19FN8O2/c1-11(29)27-9-14(20)15(10-27)23-18-24-17(30-2)16-13(3-5-28(16)25-18)12-7-22-19-21-4-6-26(19)8-12/h3-8,14-15H,9-10H2,1-2H3,(H,23,25)/t14-,15+/m0/s1
InChIKeyNTGUFOZNGOBWID-LSDHHAIUSA-N
XLogP1.43
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone 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 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone (CID 170641792) is 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone is COc1nc(N[C@@H]2CN(C(C)=O)C[C@@H]2F)nn2ccc(-c3cnc4nccn4c3)c12.
What is the InChIKey of 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone?
The InChIKey is NTGUFOZNGOBWID-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H19FN8O2/c1-11(29)27-9-14(20)15(10-27)23-18-24-17(30-2)16-13(3-5-28(16)25-18)12-7-22-19-21-4-6-26(19)8-12/h3-8,14-15H,9-10H2,1-2H3,(H,23,25)/t14-,15+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone?
1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone has a molecular weight of 410.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-fluoro-4-[(5-imidazo[1,2-a]pyrimidin-6-yl-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl)amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 170641792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).