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

C24H29F3N8O2 — CID 170657382

IUPAC5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-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(C5(C)COC5)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C24H29F3N8O2/c1-24(12-37-13-24)34-7-6-17(16(25)11-34)30-23-31-22(36-2)21-15(5-8-35(21)33-23)14-3-4-18(32-28)19(9-14)29-10-20(26)27/h3-5,8-9,16-17,20,28-29H,6-7,10-13H2,1-2H3,(H,30,33)/b32-28+/t16-,17+/m1/s1
InChIKeyXYIKHUNCZDPTRJ-OQXCVQBLSA-N
MW518.54 g/mol
LogP4.36
Rot. Bonds9

About 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170657382) has the molecular formula C24H29F3N8O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-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-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170657382
Molecular FormulaC24H29F3N8O2
Molecular Weight518.54 g/mol
Exact Mass518.24
IUPAC Name5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-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(C5(C)COC5)C[C@H]4F)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C24H29F3N8O2/c1-24(12-37-13-24)34-7-6-17(16(25)11-34)30-23-31-22(36-2)21-15(5-8-35(21)33-23)14-3-4-18(32-28)19(9-14)29-10-20(26)27/h3-5,8-9,16-17,20,28-29H,6-7,10-13H2,1-2H3,(H,30,33)/b32-28+/t16-,17+/m1/s1
InChIKeyXYIKHUNCZDPTRJ-OQXCVQBLSA-N
XLogP4.36
TPSA112.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.36
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-[(3R,4S)-3-fluoro-1-(3-methyloxetan-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-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170657382) is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-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-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-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-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-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(C5(C)COC5)C[C@H]4F)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is XYIKHUNCZDPTRJ-OQXCVQBLSA-N. The full InChI is InChI=1S/C24H29F3N8O2/c1-24(12-37-13-24)34-7-6-17(16(25)11-34)30-23-31-22(36-2)21-15(5-8-35(21)33-23)14-3-4-18(32-28)19(9-14)29-10-20(26)27/h3-5,8-9,16-17,20,28-29H,6-7,10-13H2,1-2H3,(H,30,33)/b32-28+/t16-,17+/m1/s1.
What are the key properties of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-N-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 518.54 g/mol, XLogP of 4.36, 9 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-[(3R,4S)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170657382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).