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

C21H25F3N8O — CID 170642651

IUPAC5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C21H25F3N8O/c1-31-7-6-15(14(22)11-31)27-21-28-20(33-2)19-13(5-8-32(19)30-21)12-3-4-16(29-25)17(9-12)26-10-18(23)24/h3-5,8-9,14-15,18,25-26H,6-7,10-11H2,1-2H3,(H,27,30)/b29-25+/t14-,15+/m1/s1
InChIKeyXODQZNMCZWQHFJ-JPSJPCLRSA-N
MW462.48 g/mol
LogP4.20
Rot. Bonds8

About 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-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-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642651) has the molecular formula C21H25F3N8O and a molecular weight of 462.48 g/mol. Its IUPAC name is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-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-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642651
Molecular FormulaC21H25F3N8O
Molecular Weight462.48 g/mol
Exact Mass462.21
IUPAC Name5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C21H25F3N8O/c1-31-7-6-15(14(22)11-31)27-21-28-20(33-2)19-13(5-8-32(19)30-21)12-3-4-16(29-25)17(9-12)26-10-18(23)24/h3-5,8-9,14-15,18,25-26H,6-7,10-11H2,1-2H3,(H,27,30)/b29-25+/t14-,15+/m1/s1
InChIKeyXODQZNMCZWQHFJ-JPSJPCLRSA-N
XLogP4.20
TPSA102.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-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-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642651) is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is [H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C)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-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is XODQZNMCZWQHFJ-JPSJPCLRSA-N. The full InChI is InChI=1S/C21H25F3N8O/c1-31-7-6-15(14(22)11-31)27-21-28-20(33-2)19-13(5-8-32(19)30-21)12-3-4-16(29-25)17(9-12)26-10-18(23)24/h3-5,8-9,14-15,18,25-26H,6-7,10-11H2,1-2H3,(H,27,30)/b29-25+/t14-,15+/m1/s1.
What are the key properties of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-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-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 462.48 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).