(3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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

C62H80BClF6N10O8 — CID 161036081

About (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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

(3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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 161036081) has the molecular formula C62H80BClF6N10O8 and a molecular weight of 1253.64 g/mol. Its IUPAC name is (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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: (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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: 161036081
• Molecular Formula: C62H80BClF6N10O8
• Molecular Weight: 1253.64 g/mol
• Exact Mass: 1252.58
• IUPAC Name: (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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: CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2CC3CC3C2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.O=C1C2CC2CN1c1cc(Cl)cc(N2CCOCC2)n1
• InChI: InChI=1S/C24H26F3N5O2.C20H28BF3N2O3.C14H16ClN3O2.C4H10O/c1-13-2-3-17(29-23(34)31-5-4-14(11-31)10-24(25,26)27)9-18(13)15-7-20(28)30-21(8-15)32-12-16-6-19(16)22(32)33;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;1-3-5-4-2/h2-3,7-9,14,16,19H,4-6,10-12H2,1H3,(H2,28,30)(H,29,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,11H,1-5,8H2;3-4H2,1-2H3/t14-,16?,19?;14-;;/m00../s1
• InChIKey: UAGOTGATWLYKGJ-MOZYTEHDSA-N
• XLogP: 11.13
• TPSA: 197.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.64
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	3
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 (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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 (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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 161036081) is (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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 (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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 (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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 CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2CC3CC3C2=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.O=C1C2CC2CN1c1cc(Cl)cc(N2CCOCC2)n1.

What is the InChIKey of (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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 UAGOTGATWLYKGJ-MOZYTEHDSA-N. The full InChI is InChI=1S/C24H26F3N5O2.C20H28BF3N2O3.C14H16ClN3O2.C4H10O/c1-13-2-3-17(29-23(34)31-5-4-14(11-31)10-24(25,26)27)9-18(13)15-7-20(28)30-21(8-15)32-12-16-6-19(16)22(32)33;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;1-3-5-4-2/h2-3,7-9,14,16,19H,4-6,10-12H2,1H3,(H2,28,30)(H,29,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,11H,1-5,8H2;3-4H2,1-2H3/t14-,16?,19?;14-;;/m00../s1.

What are the key properties of (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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?

(3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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 1253.64 g/mol, XLogP of 11.13, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-amino-6-(2-oxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-2-one;ethoxyethane;(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 161036081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).