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

C60H78BClF6N8O8 — CID 167570021

About [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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 167570021) has the molecular formula C60H78BClF6N8O8 and a molecular weight of 1199.58 g/mol. Its IUPAC name is [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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: 167570021
• Molecular Formula: C60H78BClF6N8O8
• Molecular Weight: 1199.58 g/mol
• Exact Mass: 1198.56
• IUPAC Name: [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc([C@@H]2C[C@@H]2CO)nc(N2CCOCC2)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/C27H33F3N4O3.C20H28BF3N2O3.C13H17ClN2O2/c1-17-2-3-21(31-26(36)34-5-4-18(15-34)14-27(28,29)30)13-22(17)19-11-24(23-10-20(23)16-35)32-25(12-19)33-6-8-37-9-7-33;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;14-10-6-12(11-5-9(11)8-17)15-13(7-10)16-1-3-18-4-2-16/h2-3,11-13,18,20,23,35H,4-10,14-16H2,1H3,(H,31,36);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,11,17H,1-5,8H2/t18-,20+,23+;14-;9-,11-/m001/s1
• InChIKey: FTYLBNYQDHXAMG-PIGCNZIBSA-N
• XLogP: 10.56
• TPSA: 174.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.58
LogP ≤ 5	10.56
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;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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 167570021) is [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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 Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc([C@@H]2C[C@@H]2CO)nc(N2CCOCC2)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;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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 FTYLBNYQDHXAMG-PIGCNZIBSA-N. The full InChI is InChI=1S/C27H33F3N4O3.C20H28BF3N2O3.C13H17ClN2O2/c1-17-2-3-21(31-26(36)34-5-4-18(15-34)14-27(28,29)30)13-22(17)19-11-24(23-10-20(23)16-35)32-25(12-19)33-6-8-37-9-7-33;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;14-10-6-12(11-5-9(11)8-17)15-13(7-10)16-1-3-18-4-2-16/h2-3,11-13,18,20,23,35H,4-10,14-16H2,1H3,(H,31,36);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,11,17H,1-5,8H2/t18-,20+,23+;14-;9-,11-/m001/s1.

What are the key properties of [(1S,2R)-2-(4-chloro-6-morpholin-4-yl-2-pyridinyl)cyclopropyl]methanol;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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 1199.58 g/mol, XLogP of 10.56, 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;(3S)-N-[3-[2-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)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 167570021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).