(3R)-3-ethyl-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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

C56H79BF3IN10O8 — CID 159241841

About (3R)-3-ethyl-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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 159241841) has the molecular formula C56H79BF3IN10O8 and a molecular weight of 1215.02 g/mol. Its IUPAC name is (3R)-3-ethyl-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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: 159241841
• Molecular Formula: C56H79BF3IN10O8
• Molecular Weight: 1215.02 g/mol
• Exact Mass: 1214.52
• IUPAC Name: (3R)-3-ethyl-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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(NCCO)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCCNc1cc(I)cc(N2CCOCC2)n1
• InChI: InChI=1S/C25H35N5O3.C20H28BF3N2O3.C11H16IN3O2/c1-3-19-6-8-30(17-19)25(32)27-21-5-4-18(2)22(16-21)20-14-23(26-7-11-31)28-24(15-20)29-9-12-33-13-10-29;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;12-9-7-10(13-1-4-16)14-11(8-9)15-2-5-17-6-3-15/h4-5,14-16,19,31H,3,6-13,17H2,1-2H3,(H,26,28)(H,27,32);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-8,16H,1-6H2,(H,13,14)/t19-;14-;/m10./s1
• InChIKey: KUERGGNXHCUZIY-DHPMYSARSA-N
• XLogP: 8.59
• TPSA: 198.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1215.02
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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 159241841) is (3R)-3-ethyl-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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(NCCO)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCCNc1cc(I)cc(N2CCOCC2)n1.

What is the InChIKey of (3R)-3-ethyl-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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 KUERGGNXHCUZIY-DHPMYSARSA-N. The full InChI is InChI=1S/C25H35N5O3.C20H28BF3N2O3.C11H16IN3O2/c1-3-19-6-8-30(17-19)25(32)27-21-5-4-18(2)22(16-21)20-14-23(26-7-11-31)28-24(15-20)29-9-12-33-13-10-29;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;12-9-7-10(13-1-4-16)14-11(8-9)15-2-5-17-6-3-15/h4-5,14-16,19,31H,3,6-13,17H2,1-2H3,(H,26,28)(H,27,32);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-8,16H,1-6H2,(H,13,14)/t19-;14-;/m10./s1.

What are the key properties of (3R)-3-ethyl-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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 1215.02 g/mol, XLogP of 8.59, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethyl-N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]ethanol;(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 159241841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).