(3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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

C54H73BF3IN8O6 — CID 165010721

About (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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

(3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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 165010721) has the molecular formula C54H73BF3IN8O6 and a molecular weight of 1124.94 g/mol. Its IUPAC name is (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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: (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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: 165010721
• Molecular Formula: C54H73BF3IN8O6
• Molecular Weight: 1124.94 g/mol
• Exact Mass: 1124.47
• IUPAC Name: (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C)nc(N4CCOCC4)c3)c2)C1.Cc1cc(I)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C24H32N4O2.C20H28BF3N2O3.C10H13IN2O/c1-4-19-7-8-28(16-19)24(29)26-21-6-5-17(2)22(15-21)20-13-18(3)25-23(14-20)27-9-11-30-12-10-27;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;1-8-6-9(11)7-10(12-8)13-2-4-14-5-3-13/h5-6,13-15,19H,4,7-12,16H2,1-3H3,(H,26,29);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7H,2-5H2,1H3/t19-;14-;/m10./s1
• InChIKey: JQTVIHDFSUCPQZ-DHPMYSARSA-N
• XLogP: 10.40
• TPSA: 133.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.94
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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 (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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 165010721) is (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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 (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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 (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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 CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(C)nc(N4CCOCC4)c3)c2)C1.Cc1cc(I)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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 JQTVIHDFSUCPQZ-DHPMYSARSA-N. The full InChI is InChI=1S/C24H32N4O2.C20H28BF3N2O3.C10H13IN2O/c1-4-19-7-8-28(16-19)24(29)26-21-6-5-17(2)22(15-21)20-13-18(3)25-23(14-20)27-9-11-30-12-10-27;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;1-8-6-9(11)7-10(12-8)13-2-4-14-5-3-13/h5-6,13-15,19H,4,7-12,16H2,1-3H3,(H,26,29);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7H,2-5H2,1H3/t19-;14-;/m10./s1.

What are the key properties of (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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?

(3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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 1124.94 g/mol, XLogP of 10.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethyl-N-[4-methyl-3-(2-methyl-6-morpholin-4-yl-4-pyridinyl)phenyl]pyrrolidine-1-carboxamide;4-(4-iodo-6-methyl-2-pyridinyl)morpholine;(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 165010721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).