2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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

C90H112BCl3F6N20O12 — CID 164982479

About 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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

2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 164982479) has the molecular formula C90H112BCl3F6N20O12 and a molecular weight of 1897.17 g/mol. Its IUPAC name is 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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: 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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: 164982479
• Molecular Formula: C90H112BCl3F6N20O12
• Molecular Weight: 1897.17 g/mol
• Exact Mass: 1894.78
• IUPAC Name: 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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(-c2ccnn2CCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCCn1ccc(-c2cc(Cl)cc(N3CCOCC3)n2)n1.OCCn1nccc1-c1cc(Cl)cc(N2CCOCC2)n1.OCCn1nccc1-c1cc(Cl)cc(N2CCOCC2)n1
• InChI: InChI=1S/C28H33F3N6O3.C20H28BF3N2O3.3C14H17ClN4O2/c1-19-2-3-22(33-27(39)36-7-5-20(18-36)17-28(29,30)31)16-23(19)21-14-24(25-4-6-32-37(25)8-11-38)34-26(15-21)35-9-12-40-13-10-35;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;2*15-11-9-12(13-1-2-16-19(13)3-6-20)17-14(10-11)18-4-7-21-8-5-18;15-11-9-13(12-1-2-19(17-12)3-6-20)16-14(10-11)18-4-7-21-8-5-18/h2-4,6,14-16,20,38H,5,7-13,17-18H2,1H3,(H,33,39);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);3*1-2,9-10,20H,3-8H2/t20-;14-;;;/m00.../s1
• InChIKey: FRPSQXXIKROSPV-DERJKTSTSA-N
• XLogP: 12.94
• TPSA: 336.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1897.17
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 164982479) is 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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(-c2ccnn2CCO)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCCn1ccc(-c2cc(Cl)cc(N3CCOCC3)n2)n1.OCCn1nccc1-c1cc(Cl)cc(N2CCOCC2)n1.OCCn1nccc1-c1cc(Cl)cc(N2CCOCC2)n1.

What is the InChIKey of 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 FRPSQXXIKROSPV-DERJKTSTSA-N. The full InChI is InChI=1S/C28H33F3N6O3.C20H28BF3N2O3.3C14H17ClN4O2/c1-19-2-3-22(33-27(39)36-7-5-20(18-36)17-28(29,30)31)16-23(19)21-14-24(25-4-6-32-37(25)8-11-38)34-26(15-21)35-9-12-40-13-10-35;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;2*15-11-9-12(13-1-2-16-19(13)3-6-20)17-14(10-11)18-4-7-21-8-5-18;15-11-9-13(12-1-2-19(17-12)3-6-20)16-14(10-11)18-4-7-21-8-5-18/h2-4,6,14-16,20,38H,5,7-13,17-18H2,1H3,(H,33,39);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);3*1-2,9-10,20H,3-8H2/t20-;14-;;;/m00.../s1.

What are the key properties of 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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?

2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 1897.17 g/mol, XLogP of 12.94, 22 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol;bis(2-[5-(4-chloro-6-morpholin-4-yl-2-pyridinyl)pyrazol-1-yl]ethanol);(3S)-N-[3-[2-[2-(2-hydroxyethyl)pyrazol-3-yl]-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 164982479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).