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

C19H25F2N5O2S3 — CID 159381378

IUPAC[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methylfuran-2-yl)methanone;sulfane
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@H](c4cc(C(F)F)nc5ncnn45)[C@@H]2CC3)o1.S.S.S
InChIInChI=1S/C19H19F2N5O2.3H2S/c1-10-2-7-16(28-10)18(27)25-11-3-5-12(14(25)6-4-11)15-8-13(17(20)21)24-19-22-9-23-26(15)19;;;/h2,7-9,11-12,14,17H,3-6H2,1H3;3*1H2/t11-,12-,14-;;;/m0.../s1
InChIKeyLKYKGAQIUPLEBN-KHGSWVAYSA-N
MW489.64 g/mol
LogP3.85
Rot. Bonds3

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]-(5-methylfuran-2-yl)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]-(5-methylfuran-2-yl)methanone;sulfane (PubChem CID 159381378) has the molecular formula C19H25F2N5O2S3 and a molecular weight of 489.64 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]-(5-methylfuran-2-yl)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]-(5-methylfuran-2-yl)methanone;sulfane
PubChem CID159381378
Molecular FormulaC19H25F2N5O2S3
Molecular Weight489.64 g/mol
Exact Mass489.11
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]-(5-methylfuran-2-yl)methanone;sulfane
SMILESCc1ccc(C(=O)N2[C@H]3CC[C@H](c4cc(C(F)F)nc5ncnn45)[C@@H]2CC3)o1.S.S.S
InChIInChI=1S/C19H19F2N5O2.3H2S/c1-10-2-7-16(28-10)18(27)25-11-3-5-12(14(25)6-4-11)15-8-13(17(20)21)24-19-22-9-23-26(15)19;;;/h2,7-9,11-12,14,17H,3-6H2,1H3;3*1H2/t11-,12-,14-;;;/m0.../s1
InChIKeyLKYKGAQIUPLEBN-KHGSWVAYSA-N
XLogP3.85
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]-(5-methylfuran-2-yl)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]-(5-methylfuran-2-yl)methanone;sulfane (CID 159381378) 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]-(5-methylfuran-2-yl)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]-(5-methylfuran-2-yl)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]-(5-methylfuran-2-yl)methanone;sulfane is Cc1ccc(C(=O)N2[C@H]3CC[C@H](c4cc(C(F)F)nc5ncnn45)[C@@H]2CC3)o1.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]-(5-methylfuran-2-yl)methanone;sulfane?
The InChIKey is LKYKGAQIUPLEBN-KHGSWVAYSA-N. The full InChI is InChI=1S/C19H19F2N5O2.3H2S/c1-10-2-7-16(28-10)18(27)25-11-3-5-12(14(25)6-4-11)15-8-13(17(20)21)24-19-22-9-23-26(15)19;;;/h2,7-9,11-12,14,17H,3-6H2,1H3;3*1H2/t11-,12-,14-;;;/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]-(5-methylfuran-2-yl)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]-(5-methylfuran-2-yl)methanone;sulfane has a molecular weight of 489.64 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(5-methylfuran-2-yl)methanone;sulfane is sourced from PubChem (CID 159381378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).