[(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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone

C24H31F2N9O2 — CID 171744882

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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone (PubChem CID 171744882) has the molecular formula C24H31F2N9O2 and a molecular weight of 515.57 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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone
• PubChem CID: 171744882
• Molecular Formula: C24H31F2N9O2
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.26
• 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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone
• SMILES: Nc1nc(N2CC[C@H]2C(=O)N2CCC(C3CCN(CC(F)F)CC3)CC2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C24H31F2N9O2/c25-19(26)14-32-8-3-15(4-9-32)16-5-10-33(11-6-16)21(36)17-7-12-34(17)23-29-22(27)35-24(30-23)28-20(31-35)18-2-1-13-37-18/h1-2,13,15-17,19H,3-12,14H2,(H2,27,28,29,30,31)/t17-/m0/s1
• InChIKey: WODMTCOCMSIWSU-KRWDZBQOSA-N
• XLogP: 2.16
• TPSA: 121.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone (CID 171744882) 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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone is Nc1nc(N2CC[C@H]2C(=O)N2CCC(C3CCN(CC(F)F)CC3)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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone?

The InChIKey is WODMTCOCMSIWSU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31F2N9O2/c25-19(26)14-32-8-3-15(4-9-32)16-5-10-33(11-6-16)21(36)17-7-12-34(17)23-29-22(27)35-24(30-23)28-20(31-35)18-2-1-13-37-18/h1-2,13,15-17,19H,3-12,14H2,(H2,27,28,29,30,31)/t17-/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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 515.57 g/mol, XLogP of 2.16, 6 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-[1-(2,2-difluoroethyl)piperidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 171744882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).