[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane

C19H25F2N7O2S3 — CID 157430042

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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane
SMILESO=C(c1cc2n(n1)CCO2)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S
InChIInChI=1S/C19H19F2N7O2.3H2S/c20-17(21)12-7-15(28-19(24-12)22-9-23-28)11-3-1-10-2-4-14(11)27(10)18(29)13-8-16-26(25-13)5-6-30-16;;;/h7-11,14,17H,1-6H2;3*1H2/t10-,11-,14-;;;/m0.../s1
InChIKeyBQKNLZFZOQIMLB-NAJRITGJSA-N
MW517.65 g/mol
LogP2.54
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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane (PubChem CID 157430042) has the molecular formula C19H25F2N7O2S3 and a molecular weight of 517.65 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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane
PubChem CID157430042
Molecular FormulaC19H25F2N7O2S3
Molecular Weight517.65 g/mol
Exact Mass517.12
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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane
SMILESO=C(c1cc2n(n1)CCO2)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.S.S.S
InChIInChI=1S/C19H19F2N7O2.3H2S/c20-17(21)12-7-15(28-19(24-12)22-9-23-28)11-3-1-10-2-4-14(11)27(10)18(29)13-8-16-26(25-13)5-6-30-16;;;/h7-11,14,17H,1-6H2;3*1H2/t10-,11-,14-;;;/m0.../s1
InChIKeyBQKNLZFZOQIMLB-NAJRITGJSA-N
XLogP2.54
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
CID 139481971
[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone
CID 139482857
N-[4-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]cycloheptyl]-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 155441471
N-[(1S,2Z)-2-[[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]methylidene]cyclopropyl]-N-methyl-2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carboxamide
CID 173824261
5-(Difluoromethyl)-7-(4-methyldecan-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,3-dihydropyrazolo[5,1-b][1,3]oxazole-6-carbaldehyde;ethane
CID 142340969
4-(propan-2-yl)-6-(5-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126931968
4-tert-butyl-6-(5-{5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-2-carbonyl}-octahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidine
CID 126932304

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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane (CID 157430042) 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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane is O=C(c1cc2n(n1)CCO2)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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane?
The InChIKey is BQKNLZFZOQIMLB-NAJRITGJSA-N. The full InChI is InChI=1S/C19H19F2N7O2.3H2S/c20-17(21)12-7-15(28-19(24-12)22-9-23-28)11-3-1-10-2-4-14(11)27(10)18(29)13-8-16-26(25-13)5-6-30-16;;;/h7-11,14,17H,1-6H2;3*1H2/t10-,11-,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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane has a molecular weight of 517.65 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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]-(2,3-dihydropyrazolo[5,1-b][1,3]oxazol-6-yl)methanone;sulfane is sourced from PubChem (CID 157430042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).