5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H27F3N8O2 — CID 170641758

IUPAC5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C5COC5)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H27F3N8O2/c1-35-22-21-15(13-2-3-18(31-27)19(8-13)28-9-20(25)26)4-7-34(21)32-23(30-22)29-17-5-6-33(10-16(17)24)14-11-36-12-14/h2-4,7-8,14,16-17,20,27-28H,5-6,9-12H2,1H3,(H,29,32)/b31-27+/t16-,17+/m1/s1
InChIKeyNJSHPGIFDLIWQD-BSCCMQDPSA-N
MW504.52 g/mol
LogP3.97
Rot. Bonds9

About 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170641758) has the molecular formula C23H27F3N8O2 and a molecular weight of 504.52 g/mol. Its IUPAC name is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170641758
Molecular FormulaC23H27F3N8O2
Molecular Weight504.52 g/mol
Exact Mass504.22
IUPAC Name5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C5COC5)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H27F3N8O2/c1-35-22-21-15(13-2-3-18(31-27)19(8-13)28-9-20(25)26)4-7-34(21)32-23(30-22)29-17-5-6-33(10-16(17)24)14-11-36-12-14/h2-4,7-8,14,16-17,20,27-28H,5-6,9-12H2,1H3,(H,29,32)/b31-27+/t16-,17+/m1/s1
InChIKeyNJSHPGIFDLIWQD-BSCCMQDPSA-N
XLogP3.97
TPSA112.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine 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 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170641758) is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is [H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C5COC5)C[C@H]4F)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is NJSHPGIFDLIWQD-BSCCMQDPSA-N. The full InChI is InChI=1S/C23H27F3N8O2/c1-35-22-21-15(13-2-3-18(31-27)19(8-13)28-9-20(25)26)4-7-34(21)32-23(30-22)29-17-5-6-33(10-16(17)24)14-11-36-12-14/h2-4,7-8,14,16-17,20,27-28H,5-6,9-12H2,1H3,(H,29,32)/b31-27+/t16-,17+/m1/s1.
What are the key properties of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 504.52 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170641758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).