5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H25F5N8O2 — CID 177156797

IUPAC5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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(-c2c(F)cn3nc(N[C@H]4CCN(C5COC5)C[C@H]4F)nc(OC)c23)cc1NCC(F)(F)F
InChIInChI=1S/C23H25F5N8O2/c1-37-21-20-19(12-2-3-17(33-29)18(6-12)30-11-23(26,27)28)15(25)8-36(20)34-22(32-21)31-16-4-5-35(7-14(16)24)13-9-38-10-13/h2-3,6,8,13-14,16,29-30H,4-5,7,9-11H2,1H3,(H,31,34)/b33-29+/t14-,16+/m1/s1
InChIKeyJJONQMZUMYYAOM-GQXXKQFSSA-N
MW540.50 g/mol
LogP4.40
Rot. Bonds8

About 5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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 177156797) has the molecular formula C23H25F5N8O2 and a molecular weight of 540.50 g/mol. Its IUPAC name is 5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID177156797
Molecular FormulaC23H25F5N8O2
Molecular Weight540.50 g/mol
Exact Mass540.20
IUPAC Name5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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(-c2c(F)cn3nc(N[C@H]4CCN(C5COC5)C[C@H]4F)nc(OC)c23)cc1NCC(F)(F)F
InChIInChI=1S/C23H25F5N8O2/c1-37-21-20-19(12-2-3-17(33-29)18(6-12)30-11-23(26,27)28)15(25)8-36(20)34-22(32-21)31-16-4-5-35(7-14(16)24)13-9-38-10-13/h2-3,6,8,13-14,16,29-30H,4-5,7,9-11H2,1H3,(H,31,34)/b33-29+/t14-,16+/m1/s1
InChIKeyJJONQMZUMYYAOM-GQXXKQFSSA-N
XLogP4.40
TPSA112.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 54.40
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-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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

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Related Compounds

5-[4-diazenyl-3-(ethylamino)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 170643027
5-[4-diazenyl-3-(2-fluoroethylamino)phenyl]-6-fluoro-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156333
1-[(3R,4S)-4-[[5-[4-diazenyl-3-(3,3-difluoropropylamino)phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-fluoropiperidin-1-yl]ethanone
CID 176803888
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642849
2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline
CID 177156339
4-[[5-[4-diazenyl-3-[[(2S)-2-fluoropropyl]amino]phenyl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 177156778
5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(4R)-3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156623
6-fluoro-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxy-5-quinolin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642382
7-fluoro-5-[6-fluoro-2-[[(3S,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-N,3a-dimethylindole-3-carboxamide
CID 177156184
1-[(3S,4R)-3-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-4-fluoropyrrolidin-1-yl]ethanone
CID 170657331
6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156310
5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641871

Frequently Asked Questions

What is the IUPAC name of 5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 177156797) is 5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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(-c2c(F)cn3nc(N[C@H]4CCN(C5COC5)C[C@H]4F)nc(OC)c23)cc1NCC(F)(F)F.
What is the InChIKey of 5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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 JJONQMZUMYYAOM-GQXXKQFSSA-N. The full InChI is InChI=1S/C23H25F5N8O2/c1-37-21-20-19(12-2-3-17(33-29)18(6-12)30-11-23(26,27)28)15(25)8-36(20)34-22(32-21)31-16-4-5-35(7-14(16)24)13-9-38-10-13/h2-3,6,8,13-14,16,29-30H,4-5,7,9-11H2,1H3,(H,31,34)/b33-29+/t14-,16+/m1/s1.
What are the key properties of 5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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 540.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-diazenyl-3-(2,2,2-trifluoroethylamino)phenyl]-6-fluoro-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 177156797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).