[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane

C20H23F4N5OS3 — CID 157259220

About [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane

[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane (PubChem CID 157259220) has the molecular formula C20H23F4N5OS3 and a molecular weight of 521.63 g/mol. Its IUPAC name is [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane.

Molecular Properties

• Compound Name: [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane
• PubChem CID: 157259220
• Molecular Formula: C20H23F4N5OS3
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.10
• IUPAC Name: [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane
• SMILES: O=C(c1ccc(F)c(F)c1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S
• InChI: InChI=1S/C20H17F4N5O.3H2S/c21-13-5-1-10(7-14(13)22)19(30)28-11-2-4-12(16(28)6-3-11)17-8-15(18(23)24)27-20-25-9-26-29(17)20;;;/h1,5,7-9,11-12,16,18H,2-4,6H2;3*1H2/t11-,12-,16-;;;/m0.../s1
• InChIKey: AXGMIBFLVITNEM-HNQZEDPASA-N
• XLogP: 4.23
• TPSA: 63.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane?

The IUPAC name of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane (CID 157259220) is [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane.

What is the SMILES notation for [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane?

The canonical SMILES for [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane is O=C(c1ccc(F)c(F)c1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S.

What is the InChIKey of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane?

The InChIKey is AXGMIBFLVITNEM-HNQZEDPASA-N. The full InChI is InChI=1S/C20H17F4N5O.3H2S/c21-13-5-1-10(7-14(13)22)19(30)28-11-2-4-12(16(28)6-3-11)17-8-15(18(23)24)27-20-25-9-26-29(17)20;;;/h1,5,7-9,11-12,16,18H,2-4,6H2;3*1H2/t11-,12-,16-;;;/m0.../s1.

What are the key properties of [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane?

[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane has a molecular weight of 521.63 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone;sulfane is sourced from PubChem (CID 157259220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).