bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride

C82H112B3Cl5F6N16O12 — CID 167612823

About bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride

bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride (PubChem CID 167612823) has the molecular formula C82H112B3Cl5F6N16O12 and a molecular weight of 1837.59 g/mol. Its IUPAC name is bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride.

Molecular Properties

• Compound Name: bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride
• PubChem CID: 167612823
• Molecular Formula: C82H112B3Cl5F6N16O12
• Molecular Weight: 1837.59 g/mol
• Exact Mass: 1834.73
• IUPAC Name: bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride
• SMILES: Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)N2CC[C@@H](OC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Clc1cc(Cl)nc(N2CCOCC2)c1.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.FC(F)(F)O[C@@H]1CCNC1
• InChI: InChI=1S/C19H26BF3N2O4.C13H20BNO2.2C13H15ClN4O.C10H17BN2O2.C9H10Cl2N2O.C5H8F3NO.ClH/c1-12-6-7-13(10-15(12)20-28-17(2,3)18(4,5)29-20)24-16(26)25-9-8-14(11-25)27-19(21,22)23;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;2*1-17-9-10(8-15-17)12-6-11(14)7-13(16-12)18-2-4-19-5-3-18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;6-5(7,8)10-4-1-2-9-3-4;/h6-7,10,14H,8-9,11H2,1-5H3,(H,24,26);6-8H,15H2,1-5H3;2*6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2;4,9H,1-3H2;1H/t14-;;;;;;4-;/m1.....1./s1
• InChIKey: LBGHATXBBSKEBB-XBDQQQKGSA-N
• XLogP: 13.51
• TPSA: 273.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1837.59
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride?

The IUPAC name of bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride (CID 167612823) is bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride.

What is the SMILES notation for bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride?

The canonical SMILES for bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride is Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)N2CC[C@@H](OC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Clc1cc(Cl)nc(N2CCOCC2)c1.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.FC(F)(F)O[C@@H]1CCNC1.

What is the InChIKey of bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride?

The InChIKey is LBGHATXBBSKEBB-XBDQQQKGSA-N. The full InChI is InChI=1S/C19H26BF3N2O4.C13H20BNO2.2C13H15ClN4O.C10H17BN2O2.C9H10Cl2N2O.C5H8F3NO.ClH/c1-12-6-7-13(10-15(12)20-28-17(2,3)18(4,5)29-20)24-16(26)25-9-8-14(11-25)27-19(21,22)23;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;2*1-17-9-10(8-15-17)12-6-11(14)7-13(16-12)18-2-4-19-5-3-18;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;6-5(7,8)10-4-1-2-9-3-4;/h6-7,10,14H,8-9,11H2,1-5H3,(H,24,26);6-8H,15H2,1-5H3;2*6-9H,2-5H2,1H3;6-7H,1-5H3;5-6H,1-4H2;4,9H,1-3H2;1H/t14-;;;;;;4-;/m1.....1./s1.

What are the key properties of bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride?

bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride has a molecular weight of 1837.59 g/mol, XLogP of 13.51, 11 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine);4-(4,6-dichloro-2-pyridinyl)morpholine;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;(3R)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;(3R)-3-(trifluoromethoxy)pyrrolidine;hydrochloride is sourced from PubChem (CID 167612823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).