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

C21H22F4N8O2 — CID 170657457

IUPAC2,2,2-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
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@@H]4CN(C(=O)C([2H])([2H])[2H])CC4(F)F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C21H22F4N8O2/c1-11(34)32-9-16(21(24,25)10-32)28-20-29-19(35-2)18-13(5-6-33(18)31-20)12-3-4-14(30-26)15(7-12)27-8-17(22)23/h3-7,16-17,26-27H,8-10H2,1-2H3,(H,28,31)/b30-26+/t16-/m1/s1/i1D3
InChIKeyTYAASAQYHBBRQT-BETJQQJYSA-N
MW497.47 g/mol
LogP4.02
Rot. Bonds9

About 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

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 (PubChem CID 170657457) has the molecular formula C21H22F4N8O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2,2-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
PubChem CID170657457
Molecular FormulaC21H22F4N8O2
Molecular Weight497.47 g/mol
Exact Mass497.20
IUPAC Name2,2,2-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
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@@H]4CN(C(=O)C([2H])([2H])[2H])CC4(F)F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C21H22F4N8O2/c1-11(34)32-9-16(21(24,25)10-32)28-20-29-19(35-2)18-13(5-6-33(18)31-20)12-3-4-14(30-26)15(7-12)27-8-17(22)23/h3-7,16-17,26-27H,8-10H2,1-2H3,(H,28,31)/b30-26+/t16-/m1/s1/i1D3
InChIKeyTYAASAQYHBBRQT-BETJQQJYSA-N
XLogP4.02
TPSA120.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.02
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'}

Analyze 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 with MolForge

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Related Compounds

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
[(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
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-(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-[(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
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
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
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
1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one
CID 170642223
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641945
N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=N/c1ccc(-c2ccn3nc(N[C@@H]4CN(C(=O)C([2H])([2H])[2H])CC4(F)F)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 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?
The InChIKey is TYAASAQYHBBRQT-BETJQQJYSA-N. The full InChI is InChI=1S/C21H22F4N8O2/c1-11(34)32-9-16(21(24,25)10-32)28-20-29-19(35-2)18-13(5-6-33(18)31-20)12-3-4-14(30-26)15(7-12)27-8-17(22)23/h3-7,16-17,26-27H,8-10H2,1-2H3,(H,28,31)/b30-26+/t16-/m1/s1/i1D3.
What are the key properties of 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?
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 has a molecular weight of 497.47 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170657457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).