[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone

C22H22F2N8O2 — CID 151258377

IUPAC[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESNc1nc(NCCc2ccc(C(=O)N3CCC(F)(F)CC3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H22F2N8O2/c23-22(24)8-11-31(12-9-22)18(33)15-5-3-14(4-6-15)7-10-26-20-28-19(25)32-21(29-20)27-17(30-32)16-2-1-13-34-16/h1-6,13H,7-12H2,(H3,25,26,27,28,29,30)
InChIKeyNTVHIFWLUGSTIT-UHFFFAOYSA-N
MW468.47 g/mol
LogP2.89
Rot. Bonds6

About [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone

[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 151258377) has the molecular formula C22H22F2N8O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID151258377
Molecular FormulaC22H22F2N8O2
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESNc1nc(NCCc2ccc(C(=O)N3CCC(F)(F)CC3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H22F2N8O2/c23-22(24)8-11-31(12-9-22)18(33)15-5-3-14(4-6-15)7-10-26-20-28-19(25)32-21(29-20)27-17(30-32)16-2-1-13-34-16/h1-6,13H,7-12H2,(H3,25,26,27,28,29,30)
InChIKeyNTVHIFWLUGSTIT-UHFFFAOYSA-N
XLogP2.89
TPSA127.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone (CID 151258377) is [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone is Nc1nc(NCCc2ccc(C(=O)N3CCC(F)(F)CC3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is NTVHIFWLUGSTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O2/c23-22(24)8-11-31(12-9-22)18(33)15-5-3-14(4-6-15)7-10-26-20-28-19(25)32-21(29-20)27-17(30-32)16-2-1-13-34-16/h1-6,13H,7-12H2,(H3,25,26,27,28,29,30).
What are the key properties of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone?
[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 468.47 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 151258377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).