tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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

C63H81BClF3N12O8 — CID 165066137

About tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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

tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 165066137) has the molecular formula C63H81BClF3N12O8 and a molecular weight of 1237.68 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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: tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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: 165066137
• Molecular Formula: C63H81BClF3N12O8
• Molecular Weight: 1237.68 g/mol
• Exact Mass: 1236.60
• IUPAC Name: tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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: CC(C)(C)OC(=O)n1cnc(-c2cc(Cl)cc(N3CCOCC3)n2)c1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cnc[nH]4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C26H32N6O2.C20H28BF3N2O3.C17H21ClN4O3/c1-3-19-6-7-32(16-19)26(33)29-21-5-4-18(2)22(14-21)20-12-23(24-15-27-17-28-24)30-25(13-20)31-8-10-34-11-9-31;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;1-17(2,3)25-16(23)22-10-14(19-11-22)13-8-12(18)9-15(20-13)21-4-6-24-7-5-21/h4-5,12-15,17,19H,3,6-11,16H2,1-2H3,(H,27,28)(H,29,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-11H,4-7H2,1-3H3/t19-;14-;/m10./s1
• InChIKey: RZNNQLSUKKULEH-DHPMYSARSA-N
• XLogP: 11.87
• TPSA: 206.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.68
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 165066137) is tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 CC(C)(C)OC(=O)n1cnc(-c2cc(Cl)cc(N3CCOCC3)n2)c1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cnc[nH]4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 RZNNQLSUKKULEH-DHPMYSARSA-N. The full InChI is InChI=1S/C26H32N6O2.C20H28BF3N2O3.C17H21ClN4O3/c1-3-19-6-7-32(16-19)26(33)29-21-5-4-18(2)22(14-21)20-12-23(24-15-27-17-28-24)30-25(13-20)31-8-10-34-11-9-31;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;1-17(2,3)25-16(23)22-10-14(19-11-22)13-8-12(18)9-15(20-13)21-4-6-24-7-5-21/h4-5,12-15,17,19H,3,6-11,16H2,1-2H3,(H,27,28)(H,29,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);8-11H,4-7H2,1-3H3/t19-;14-;/m10./s1.

What are the key properties of tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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?

tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 1237.68 g/mol, XLogP of 11.87, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-chloro-6-morpholin-4-yl-2-pyridinyl)imidazole-1-carboxylate;(3R)-3-ethyl-N-[3-[2-(1H-imidazol-5-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]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 165066137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).