(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

C58H68BClF6N10O6S2 — CID 167581471

About (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole (PubChem CID 167581471) has the molecular formula C58H68BClF6N10O6S2 and a molecular weight of 1225.63 g/mol. Its IUPAC name is (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• PubChem CID: 167581471
• Molecular Formula: C58H68BClF6N10O6S2
• Molecular Weight: 1225.63 g/mol
• Exact Mass: 1224.45
• IUPAC Name: (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• SMILES: CC1(C)OB(c2cncs2)OC1(C)C.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cncs2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1
• InChI: InChI=1S/C26H28F3N5O2S.C23H26ClF3N4O2.C9H14BNO2S/c1-17-2-3-20(31-25(35)34-5-4-18(15-34)13-26(27,28)29)12-21(17)19-10-22(23-14-30-16-37-23)32-24(11-19)33-6-8-36-9-7-33;1-15-2-3-18(28-22(32)31-5-4-16(14-31)13-23(25,26)27)12-19(15)17-10-20(24)29-21(11-17)30-6-8-33-9-7-30;1-8(2)9(3,4)13-10(12-8)7-5-11-6-14-7/h2-3,10-12,14,16,18H,4-9,13,15H2,1H3,(H,31,35);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32);5-6H,1-4H3/t18-;16-;/m00./s1
• InChIKey: HFQDRDSIXSXFMI-QCKCWSEZSA-N
• XLogP: 12.62
• TPSA: 159.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.63
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?

The IUPAC name of (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole (CID 167581471) is (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole.

What is the SMILES notation for (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?

The canonical SMILES for (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole is CC1(C)OB(c2cncs2)OC1(C)C.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(-c2cncs2)nc(N2CCOCC2)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(Cl)nc(N2CCOCC2)c1.

What is the InChIKey of (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?

The InChIKey is HFQDRDSIXSXFMI-QCKCWSEZSA-N. The full InChI is InChI=1S/C26H28F3N5O2S.C23H26ClF3N4O2.C9H14BNO2S/c1-17-2-3-20(31-25(35)34-5-4-18(15-34)13-26(27,28)29)12-21(17)19-10-22(23-14-30-16-37-23)32-24(11-19)33-6-8-36-9-7-33;1-15-2-3-18(28-22(32)31-5-4-16(14-31)13-23(25,26)27)12-19(15)17-10-20(24)29-21(11-17)30-6-8-33-9-7-30;1-8(2)9(3,4)13-10(12-8)7-5-11-6-14-7/h2-3,10-12,14,16,18H,4-9,13,15H2,1H3,(H,31,35);2-3,10-12,16H,4-9,13-14H2,1H3,(H,28,32);5-6H,1-4H3/t18-;16-;/m00./s1.

What are the key properties of (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?

(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole has a molecular weight of 1225.63 g/mol, XLogP of 12.62, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole is sourced from PubChem (CID 167581471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).