[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone

C18H21F2N9O2 — CID 171744767

IUPAC[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
SMILESNc1nc(N2CC[C@H]2C(=O)N2CCN(CC(F)F)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C18H21F2N9O2/c19-13(20)10-26-5-7-27(8-6-26)15(30)11-3-4-28(11)17-23-16(21)29-18(24-17)22-14(25-29)12-2-1-9-31-12/h1-2,9,11,13H,3-8,10H2,(H2,21,22,23,24,25)/t11-/m0/s1
InChIKeyPEZGNAUDLRYYRU-NSHDSACASA-N
MW433.42 g/mol
LogP0.35
Rot. Bonds5

About [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone

[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone (PubChem CID 171744767) has the molecular formula C18H21F2N9O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
PubChem CID171744767
Molecular FormulaC18H21F2N9O2
Molecular Weight433.42 g/mol
Exact Mass433.18
IUPAC Name[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
SMILESNc1nc(N2CC[C@H]2C(=O)N2CCN(CC(F)F)CC2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C18H21F2N9O2/c19-13(20)10-26-5-7-27(8-6-26)15(30)11-3-4-28(11)17-23-16(21)29-18(24-17)22-14(25-29)12-2-1-9-31-12/h1-2,9,11,13H,3-8,10H2,(H2,21,22,23,24,25)/t11-/m0/s1
InChIKeyPEZGNAUDLRYYRU-NSHDSACASA-N
XLogP0.35
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone (CID 171744767) is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone is Nc1nc(N2CC[C@H]2C(=O)N2CCN(CC(F)F)CC2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
The InChIKey is PEZGNAUDLRYYRU-NSHDSACASA-N. The full InChI is InChI=1S/C18H21F2N9O2/c19-13(20)10-26-5-7-27(8-6-26)15(30)11-3-4-28(11)17-23-16(21)29-18(24-17)22-14(25-29)12-2-1-9-31-12/h1-2,9,11,13H,3-8,10H2,(H2,21,22,23,24,25)/t11-/m0/s1.
What are the key properties of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone?
[(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone has a molecular weight of 433.42 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]azetidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 171744767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).