4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C58H75BClF5N8O6 — CID 164948436

About 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 164948436) has the molecular formula C58H75BClF5N8O6 and a molecular weight of 1121.54 g/mol. Its IUPAC name is 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 164948436
• Molecular Formula: C58H75BClF5N8O6
• Molecular Weight: 1121.54 g/mol
• Exact Mass: 1120.55
• IUPAC Name: 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(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)Nc2cc(-c3cc(C4CC4)nc(N4CCOCC4)c3)c(C)cc2F)C1.Cc1cc(F)c(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(C2CC2)nc(N2CCOCC2)c1
• InChI: InChI=1S/C26H33FN4O2.C20H27BF4N2O3.C12H15ClN2O/c1-3-18-6-7-31(16-18)26(32)29-24-15-21(17(2)12-22(24)27)20-13-23(19-4-5-19)28-25(14-20)30-8-10-33-11-9-30;1-12-8-15(22)16(9-14(12)21-29-18(2,3)19(4,5)30-21)26-17(28)27-7-6-13(11-27)10-20(23,24)25;13-10-7-11(9-1-2-9)14-12(8-10)15-3-5-16-6-4-15/h12-15,18-19H,3-11,16H2,1-2H3,(H,29,32);8-9,13H,6-7,10-11H2,1-5H3,(H,26,28);7-9H,1-6H2/t18-;13-;/m10./s1
• InChIKey: AETWSHQGMWJNKS-BBBSAEBUSA-N
• XLogP: 11.86
• TPSA: 133.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1121.54
LogP ≤ 5	11.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 164948436) is 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(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 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(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)Nc2cc(-c3cc(C4CC4)nc(N4CCOCC4)c3)c(C)cc2F)C1.Cc1cc(F)c(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(C2CC2)nc(N2CCOCC2)c1.

What is the InChIKey of 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is AETWSHQGMWJNKS-BBBSAEBUSA-N. The full InChI is InChI=1S/C26H33FN4O2.C20H27BF4N2O3.C12H15ClN2O/c1-3-18-6-7-31(16-18)26(32)29-24-15-21(17(2)12-22(24)27)20-13-23(19-4-5-19)28-25(14-20)30-8-10-33-11-9-30;1-12-8-15(22)16(9-14(12)21-29-18(2,3)19(4,5)30-21)26-17(28)27-7-6-13(11-27)10-20(23,24)25;13-10-7-11(9-1-2-9)14-12(8-10)15-3-5-16-6-4-15/h12-15,18-19H,3-11,16H2,1-2H3,(H,29,32);8-9,13H,6-7,10-11H2,1-5H3,(H,26,28);7-9H,1-6H2/t18-;13-;/m10./s1.

What are the key properties of 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(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 1121.54 g/mol, XLogP of 11.86, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-6-cyclopropyl-2-pyridinyl)morpholine;(3R)-N-[5-(2-cyclopropyl-6-morpholin-4-yl-4-pyridinyl)-2-fluoro-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(3S)-N-[2-fluoro-4-methyl-5-(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 164948436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).