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

C23H29FN8O2 — CID 170643027

IUPAC5-[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
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C5COC5)C[C@H]4F)nc(OC)c23)cc1NCC
InChIInChI=1S/C23H29FN8O2/c1-3-26-20-10-14(4-5-19(20)29-25)16-6-9-32-21(16)22(33-2)28-23(30-32)27-18-7-8-31(11-17(18)24)15-12-34-13-15/h4-6,9-10,15,17-18,25-26H,3,7-8,11-13H2,1-2H3,(H,27,30)/b29-25+/t17-,18+/m1/s1
InChIKeyPOSIRTMWJBHCTM-LVFSTDESSA-N
MW468.54 g/mol
LogP3.72
Rot. Bonds8

About 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

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 (PubChem CID 170643027) has the molecular formula C23H29FN8O2 and a molecular weight of 468.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID170643027
Molecular FormulaC23H29FN8O2
Molecular Weight468.54 g/mol
Exact Mass468.24
IUPAC Name5-[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
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C5COC5)C[C@H]4F)nc(OC)c23)cc1NCC
InChIInChI=1S/C23H29FN8O2/c1-3-26-20-10-14(4-5-19(20)29-25)16-6-9-32-21(16)22(33-2)28-23(30-32)27-18-7-8-31(11-17(18)24)15-12-34-13-15/h4-6,9-10,15,17-18,25-26H,3,7-8,11-13H2,1-2H3,(H,27,30)/b29-25+/t17-,18+/m1/s1
InChIKeyPOSIRTMWJBHCTM-LVFSTDESSA-N
XLogP3.72
TPSA112.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.72
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'}

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Related Compounds

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
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
5-[4-diazenyl-3-(methylamino)phenyl]-N-[(4R)-1-ethyl-3,3-difluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170657362
5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-(4-ethyl-4-methylcyclohexyl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643237
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
N-[(3R,4S)-4-fluoro-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxy-5-quinoxalin-6-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642163
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
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
4-[5-[4-diazenyl-3-(ethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]imino-1-methylcyclohexan-1-ol
CID 170641906
2,2,2-trideuterio-1-[(4R)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropyrrolidin-1-yl]ethanone
CID 170657457
[(4S)-4-[[5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-dimethylpiperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 177156199
N-(2,2-difluoroethyl)-8-fluoro-6-[2-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]amino]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-methyl-3,4-dihydroquinolin-3-amine
CID 170642959

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CCN(C5COC5)C[C@H]4F)nc(OC)c23)cc1NCC.
What is the InChIKey of 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?
The InChIKey is POSIRTMWJBHCTM-LVFSTDESSA-N. The full InChI is InChI=1S/C23H29FN8O2/c1-3-26-20-10-14(4-5-19(20)29-25)16-6-9-32-21(16)22(33-2)28-23(30-32)27-18-7-8-31(11-17(18)24)15-12-34-13-15/h4-6,9-10,15,17-18,25-26H,3,7-8,11-13H2,1-2H3,(H,27,30)/b29-25+/t17-,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 468.54 g/mol, XLogP of 3.72, 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-(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 is sourced from PubChem (CID 170643027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).