4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride

C83H101B2Cl2F12N13O8 — CID 165047480

About 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride

4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride (PubChem CID 165047480) has the molecular formula C83H101B2Cl2F12N13O8 and a molecular weight of 1729.31 g/mol. Its IUPAC name is 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride.

Molecular Properties

• Compound Name: 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride
• PubChem CID: 165047480
• Molecular Formula: C83H101B2Cl2F12N13O8
• Molecular Weight: 1729.31 g/mol
• Exact Mass: 1727.73
• IUPAC Name: 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride
• SMILES: Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)N2CC=C(C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC=C(C(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.FC(F)(F)C1=CCCC1.FC(F)(F)C1=CCCC1
• InChI: InChI=1S/C26H27F3N6O2.C19H24BF3N2O3.C13H20BNO2.C13H15ClN4O.2C6H7F3.ClH/c1-17-3-4-21(31-25(36)35-6-5-20(16-35)26(27,28)29)13-22(17)18-11-23(19-14-30-33(2)15-19)32-24(12-18)34-7-9-37-10-8-34;1-12-6-7-14(10-15(12)20-27-17(2,3)18(4,5)28-20)24-16(26)25-9-8-13(11-25)19(21,22)23;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;1-17-9-10(8-15-17)12-6-11(14)7-13(16-12)18-2-4-19-5-3-18;2*7-6(8,9)5-3-1-2-4-5;/h3-5,11-15H,6-10,16H2,1-2H3,(H,31,36);6-8,10H,9,11H2,1-5H3,(H,24,26);6-8H,15H2,1-5H3;6-9H,2-5H2,1H3;2*3H,1-2,4H2;1H
• InChIKey: NWSMMZDUQSYIGZ-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 213.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1729.31
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride?

The IUPAC name of 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride (CID 165047480) is 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride.

What is the SMILES notation for 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride?

The canonical SMILES for 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride is Cc1ccc(N)cc1B1OC(C)(C)C(C)(C)O1.Cc1ccc(NC(=O)N2CC=C(C(F)(F)F)C2)cc1-c1cc(-c2cnn(C)c2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC=C(C(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Cn1cc(-c2cc(Cl)cc(N3CCOCC3)n2)cn1.FC(F)(F)C1=CCCC1.FC(F)(F)C1=CCCC1.

What is the InChIKey of 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride?

The InChIKey is NWSMMZDUQSYIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2.C19H24BF3N2O3.C13H20BNO2.C13H15ClN4O.2C6H7F3.ClH/c1-17-3-4-21(31-25(36)35-6-5-20(16-35)26(27,28)29)13-22(17)18-11-23(19-14-30-33(2)15-19)32-24(12-18)34-7-9-37-10-8-34;1-12-6-7-14(10-15(12)20-27-17(2,3)18(4,5)28-20)24-16(26)25-9-8-13(11-25)19(21,22)23;1-9-6-7-10(15)8-11(9)14-16-12(2,3)13(4,5)17-14;1-17-9-10(8-15-17)12-6-11(14)7-13(16-12)18-2-4-19-5-3-18;2*7-6(8,9)5-3-1-2-4-5;/h3-5,11-15H,6-10,16H2,1-2H3,(H,31,36);6-8,10H,9,11H2,1-5H3,(H,24,26);6-8H,15H2,1-5H3;6-9H,2-5H2,1H3;2*3H,1-2,4H2;1H.

What are the key properties of 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride?

4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride has a molecular weight of 1729.31 g/mol, XLogP of 17.85, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-6-(1-methylpyrazol-4-yl)-2-pyridinyl]morpholine;N-[4-methyl-3-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-4-pyridinyl]phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-(trifluoromethyl)-2,5-dihydropyrrole-1-carboxamide;bis(1-(trifluoromethyl)cyclopentene);hydrochloride is sourced from PubChem (CID 165047480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).