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

C23H27F5N8O2 — CID 177156623

IUPAC5-[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
SMILES[H]/N=N/c1ccc(-c2c(F)cn3nc(N[C@@H]4CCN(CCOC)CC4(F)F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H27F5N8O2/c1-37-8-7-35-6-5-17(23(27,28)12-35)31-22-32-21(38-2)20-19(14(24)11-36(20)34-22)13-3-4-15(33-29)16(9-13)30-10-18(25)26/h3-4,9,11,17-18,29-30H,5-8,10,12H2,1-2H3,(H,31,34)/b33-29+/t17-/m1/s1
InChIKeyLQAZLAHAEAVDMO-SQNOPFLWSA-N
MW542.51 g/mol
LogP4.65
Rot. Bonds11

About 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

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 (PubChem CID 177156623) has the molecular formula C23H27F5N8O2 and a molecular weight of 542.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID177156623
Molecular FormulaC23H27F5N8O2
Molecular Weight542.51 g/mol
Exact Mass542.22
IUPAC Name5-[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
SMILES[H]/N=N/c1ccc(-c2c(F)cn3nc(N[C@@H]4CCN(CCOC)CC4(F)F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H27F5N8O2/c1-37-8-7-35-6-5-17(23(27,28)12-35)31-22-32-21(38-2)20-19(14(24)11-36(20)34-22)13-3-4-15(33-29)16(9-13)30-10-18(25)26/h3-4,9,11,17-18,29-30H,5-8,10,12H2,1-2H3,(H,31,34)/b33-29+/t17-/m1/s1
InChIKeyLQAZLAHAEAVDMO-SQNOPFLWSA-N
XLogP4.65
TPSA112.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.51
LogP ≤ 54.65
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=N/c1ccc(-c2c(F)cn3nc(N[C@@H]4CCN(CCOC)CC4(F)F)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 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?
The InChIKey is LQAZLAHAEAVDMO-SQNOPFLWSA-N. The full InChI is InChI=1S/C23H27F5N8O2/c1-37-8-7-35-6-5-17(23(27,28)12-35)31-22-32-21(38-2)20-19(14(24)11-36(20)34-22)13-3-4-15(33-29)16(9-13)30-10-18(25)26/h3-4,9,11,17-18,29-30H,5-8,10,12H2,1-2H3,(H,31,34)/b33-29+/t17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 542.51 g/mol, XLogP of 4.65, 11 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-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 is sourced from PubChem (CID 177156623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).