5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H28F2N8O2 — CID 170643103

IUPAC5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCN(C5COC5)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H28F2N8O2/c1-34-22-21-17(14-2-3-18(30-26)19(10-14)27-11-20(24)25)6-9-33(21)31-23(29-22)28-15-4-7-32(8-5-15)16-12-35-13-16/h2-3,6,9-10,15-16,20,26-27H,4-5,7-8,11-13H2,1H3,(H,28,31)/b30-26+
InChIKeyHHUBZCFWNFGNCZ-URGPHPNLSA-N
MW486.53 g/mol
LogP4.02
Rot. Bonds9

About 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170643103) has the molecular formula C23H28F2N8O2 and a molecular weight of 486.53 g/mol. Its IUPAC name is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170643103
Molecular FormulaC23H28F2N8O2
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(NC4CCN(C5COC5)CC4)nc(OC)c23)cc1NCC(F)F
InChIInChI=1S/C23H28F2N8O2/c1-34-22-21-17(14-2-3-18(30-26)19(10-14)27-11-20(24)25)6-9-33(21)31-23(29-22)28-15-4-7-32(8-5-15)16-12-35-13-16/h2-3,6,9-10,15-16,20,26-27H,4-5,7-8,11-13H2,1H3,(H,28,31)/b30-26+
InChIKeyHHUBZCFWNFGNCZ-URGPHPNLSA-N
XLogP4.02
TPSA112.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.02
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]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170643103) is 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is [H]/N=N/c1ccc(-c2ccn3nc(NC4CCN(C5COC5)CC4)nc(OC)c23)cc1NCC(F)F.
What is the InChIKey of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is HHUBZCFWNFGNCZ-URGPHPNLSA-N. The full InChI is InChI=1S/C23H28F2N8O2/c1-34-22-21-17(14-2-3-18(30-26)19(10-14)27-11-20(24)25)6-9-33(21)31-23(29-22)28-15-4-7-32(8-5-15)16-12-35-13-16/h2-3,6,9-10,15-16,20,26-27H,4-5,7-8,11-13H2,1H3,(H,28,31)/b30-26+.
What are the key properties of 5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[4-diazenyl-3-(2,2-difluoroethylamino)phenyl]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 486.53 g/mol, XLogP of 4.02, 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]-4-methoxy-N-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170643103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).