3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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

C76H93BCl3F6N13O10 — CID 159408572

About 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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

3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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 (PubChem CID 159408572) has the molecular formula C76H93BCl3F6N13O10 and a molecular weight of 1579.82 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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.

Molecular Properties

• Compound Name: 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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
• PubChem CID: 159408572
• Molecular Formula: C76H93BCl3F6N13O10
• Molecular Weight: 1579.82 g/mol
• Exact Mass: 1577.62
• IUPAC Name: 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2CC3CC3C2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(Cl)nc(N2CCOCC2)c1.O=C1C2CC2CN1c1cc(Cl)cc(N2CCOCC2)n1.O=C1NCC2CC12
• InChI: InChI=1S/C28H32F3N5O3.C20H28BF3N2O3.C14H16ClN3O2.C9H10Cl2N2O.C5H7NO/c1-17-2-3-21(32-27(38)35-5-4-18(15-35)14-28(29,30)31)13-22(17)19-11-24(34-6-8-39-9-7-34)33-25(12-19)36-16-20-10-23(20)26(36)37;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;15-10-6-12(17-1-3-20-4-2-17)16-13(7-10)18-8-9-5-11(9)14(18)19;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;7-5-4-1-3(4)2-6-5/h2-3,11-13,18,20,23H,4-10,14-16H2,1H3,(H,32,38);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,11H,1-5,8H2;5-6H,1-4H2;3-4H,1-2H2,(H,6,7)/t18-,20?,23?;14-;;;/m00.../s1
• InChIKey: LOGXPISGDXLDNG-LDSLOLOYSA-N
• XLogP: 12.31
• TPSA: 228.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.82
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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?

The IUPAC name of 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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 (CID 159408572) is 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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.

What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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?

The canonical SMILES for 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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 is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N2CCOCC2)nc(N2CC3CC3C2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(Cl)nc(N2CCOCC2)c1.O=C1C2CC2CN1c1cc(Cl)cc(N2CCOCC2)n1.O=C1NCC2CC12.

What is the InChIKey of 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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?

The InChIKey is LOGXPISGDXLDNG-LDSLOLOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3.C20H28BF3N2O3.C14H16ClN3O2.C9H10Cl2N2O.C5H7NO/c1-17-2-3-21(32-27(38)35-5-4-18(15-35)14-28(29,30)31)13-22(17)19-11-24(34-6-8-39-9-7-34)33-25(12-19)36-16-20-10-23(20)26(36)37;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;15-10-6-12(17-1-3-20-4-2-17)16-13(7-10)18-8-9-5-11(9)14(18)19;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;7-5-4-1-3(4)2-6-5/h2-3,11-13,18,20,23H,4-10,14-16H2,1H3,(H,32,38);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,11H,1-5,8H2;5-6H,1-4H2;3-4H,1-2H2,(H,6,7)/t18-,20?,23?;14-;;;/m00.../s1.

What are the key properties of 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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?

3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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 has a molecular weight of 1579.82 g/mol, XLogP of 12.31, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azabicyclo[3.1.0]hexan-2-one;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)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 is sourced from PubChem (CID 159408572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).