(2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane

C60H83BClF3N8O8S — CID 159089507

About (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane

(2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane (PubChem CID 159089507) has the molecular formula C60H83BClF3N8O8S and a molecular weight of 1179.70 g/mol. Its IUPAC name is (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane.

Molecular Properties

• Compound Name: (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane
• PubChem CID: 159089507
• Molecular Formula: C60H83BClF3N8O8S
• Molecular Weight: 1179.70 g/mol
• Exact Mass: 1178.58
• IUPAC Name: (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane
• SMILES: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@H](C)CO)nc(C45COCC4C5)c3)c2)C1.C[C@H](CO)Nc1cc(Cl)cc(C23COCC2C3)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.S
• InChI: InChI=1S/C27H36N4O3.C20H28BF3N2O3.C13H17ClN2O2.H2S/c1-4-19-7-8-31(13-19)26(33)29-22-6-5-17(2)23(11-22)20-9-24(27-12-21(27)15-34-16-27)30-25(10-20)28-18(3)14-32;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-8(5-17)15-12-3-10(14)2-11(16-12)13-4-9(13)6-18-7-13;/h5-6,9-11,18-19,21,32H,4,7-8,12-16H2,1-3H3,(H,28,30)(H,29,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);2-3,8-9,17H,4-7H2,1H3,(H,15,16);1H2/t18-,19-,21?,27?;14-;8-,9?,13?;/m101./s1
• InChIKey: KBWMENGLICNZJD-NPYUIFSFSA-N
• XLogP: 10.43
• TPSA: 191.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1179.70
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane?

The IUPAC name of (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane (CID 159089507) is (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane.

What is the SMILES notation for (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane?

The canonical SMILES for (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane is CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@H](C)CO)nc(C45COCC4C5)c3)c2)C1.C[C@H](CO)Nc1cc(Cl)cc(C23COCC2C3)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.S.

What is the InChIKey of (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane?

The InChIKey is KBWMENGLICNZJD-NPYUIFSFSA-N. The full InChI is InChI=1S/C27H36N4O3.C20H28BF3N2O3.C13H17ClN2O2.H2S/c1-4-19-7-8-31(13-19)26(33)29-22-6-5-17(2)23(11-22)20-9-24(27-12-21(27)15-34-16-27)30-25(10-20)28-18(3)14-32;1-13-6-7-15(10-16(13)21-28-18(2,3)19(4,5)29-21)25-17(27)26-9-8-14(12-26)11-20(22,23)24;1-8(5-17)15-12-3-10(14)2-11(16-12)13-4-9(13)6-18-7-13;/h5-6,9-11,18-19,21,32H,4,7-8,12-16H2,1-3H3,(H,28,30)(H,29,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);2-3,8-9,17H,4-7H2,1H3,(H,15,16);1H2/t18-,19-,21?,27?;14-;8-,9?,13?;/m101./s1.

What are the key properties of (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane?

(2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane has a molecular weight of 1179.70 g/mol, XLogP of 10.43, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-chloro-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-2-pyridinyl]amino]propan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2R)-1-hydroxypropan-2-yl]amino]-6-(3-oxabicyclo[3.1.0]hexan-1-yl)-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;sulfane is sourced from PubChem (CID 159089507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).