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

C21H23F3N8O2 — CID 170657331

IUPAC1-[(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
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CN(C(C)=O)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C21H23F3N8O2/c1-11(33)31-9-14(22)17(10-31)27-21-28-20(34-2)19-13(5-6-32(19)30-21)12-3-4-15(29-25)16(7-12)26-8-18(23)24/h3-7,14,17-18,25-26H,8-10H2,1-2H3,(H,27,30)/b29-25+/t14-,17+/m1/s1
InChIKeyFFZTWALMFHWYEI-QUFWAAGFSA-N
MW476.46 g/mol
LogP3.73
Rot. Bonds8

About 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

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 (PubChem CID 170657331) has the molecular formula C21H23F3N8O2 and a molecular weight of 476.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID170657331
Molecular FormulaC21H23F3N8O2
Molecular Weight476.46 g/mol
Exact Mass476.19
IUPAC Name1-[(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
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CN(C(C)=O)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C21H23F3N8O2/c1-11(33)31-9-14(22)17(10-31)27-21-28-20(34-2)19-13(5-6-32(19)30-21)12-3-4-15(29-25)16(7-12)26-8-18(23)24/h3-7,14,17-18,25-26H,8-10H2,1-2H3,(H,27,30)/b29-25+/t14-,17+/m1/s1
InChIKeyFFZTWALMFHWYEI-QUFWAAGFSA-N
XLogP3.73
TPSA120.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.73
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=N/c1ccc(-c2ccn3nc(N[C@H]4CN(C(C)=O)C[C@H]4F)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 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?
The InChIKey is FFZTWALMFHWYEI-QUFWAAGFSA-N. The full InChI is InChI=1S/C21H23F3N8O2/c1-11(33)31-9-14(22)17(10-31)27-21-28-20(34-2)19-13(5-6-32(19)30-21)12-3-4-15(29-25)16(7-12)26-8-18(23)24/h3-7,14,17-18,25-26H,8-10H2,1-2H3,(H,27,30)/b29-25+/t14-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 476.46 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170657331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).