[(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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

C60H81BClF3N8O8 — CID 165011977

About [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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

[(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 165011977) has the molecular formula C60H81BClF3N8O8 and a molecular weight of 1145.61 g/mol. Its IUPAC name is [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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: [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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: 165011977
• Molecular Formula: C60H81BClF3N8O8
• Molecular Weight: 1145.61 g/mol
• Exact Mass: 1144.59
• IUPAC Name: [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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: CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc([C@@H]4C[C@@H]4CO)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OC[C@H]1C[C@H]1c1cc(Cl)cc(N2CCOCC2)n1
• InChI: InChI=1S/C27H36N4O3.C20H28BF3N2O3.C13H17ClN2O2/c1-3-19-6-7-31(16-19)27(33)28-22-5-4-18(2)23(15-22)20-13-25(24-12-21(24)17-32)29-26(14-20)30-8-10-34-11-9-30;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;14-10-6-12(11-5-9(11)8-17)15-13(7-10)16-1-3-18-4-2-16/h4-5,13-15,19,21,24,32H,3,6-12,16-17H2,1-2H3,(H,28,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,11,17H,1-5,8H2/t19-,21-,24-;14-;9-,11-/m101/s1
• InChIKey: JVNCOYBTGRPHEW-LUBCDSAHSA-N
• XLogP: 10.02
• TPSA: 174.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.61
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	4
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 [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 165011977) is [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc([C@@H]4C[C@@H]4CO)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OC[C@H]1C[C@H]1c1cc(Cl)cc(N2CCOCC2)n1.

What is the InChIKey of [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 JVNCOYBTGRPHEW-LUBCDSAHSA-N. The full InChI is InChI=1S/C27H36N4O3.C20H28BF3N2O3.C13H17ClN2O2/c1-3-19-6-7-31(16-19)27(33)28-22-5-4-18(2)23(15-22)20-13-25(24-12-21(24)17-32)29-26(14-20)30-8-10-34-11-9-30;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;14-10-6-12(11-5-9(11)8-17)15-13(7-10)16-1-3-18-4-2-16/h4-5,13-15,19,21,24,32H,3,6-12,16-17H2,1-2H3,(H,28,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,11,17H,1-5,8H2/t19-,21-,24-;14-;9-,11-/m101/s1.

What are the key properties of [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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?

[(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 1145.61 g/mol, XLogP of 10.02, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3R)-3-ethyl-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 165011977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).