(3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane

C56H77BF3IN10O8S — CID 158185833

About (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane

(3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane (PubChem CID 158185833) has the molecular formula C56H77BF3IN10O8S and a molecular weight of 1245.07 g/mol. Its IUPAC name is (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane.

Molecular Properties

• Compound Name: (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane
• PubChem CID: 158185833
• Molecular Formula: C56H77BF3IN10O8S
• Molecular Weight: 1245.07 g/mol
• Exact Mass: 1244.47
• IUPAC Name: (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane
• SMILES: CC(=O)Nc1cc(I)cc(N2CCOCC2)n1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC(C)=O)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.S
• InChI: InChI=1S/C25H33N5O3.C20H28BF3N2O3.C11H14IN3O2.H2S/c1-4-19-7-8-30(16-19)25(32)27-21-6-5-17(2)22(15-21)20-13-23(26-18(3)31)28-24(14-20)29-9-11-33-12-10-29;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;1-8(16)13-10-6-9(12)7-11(14-10)15-2-4-17-5-3-15;/h5-6,13-15,19H,4,7-12,16H2,1-3H3,(H,27,32)(H,26,28,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7H,2-5H2,1H3,(H,13,14,16);1H2/t19-;14-;;/m10../s1
• InChIKey: FZCWKONLWZUQRO-NGUKZRDQSA-N
• XLogP: 9.81
• TPSA: 192.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.07
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane?

The IUPAC name of (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane (CID 158185833) is (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane.

What is the SMILES notation for (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane?

The canonical SMILES for (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane is CC(=O)Nc1cc(I)cc(N2CCOCC2)n1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(NC(C)=O)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.S.

What is the InChIKey of (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane?

The InChIKey is FZCWKONLWZUQRO-NGUKZRDQSA-N. The full InChI is InChI=1S/C25H33N5O3.C20H28BF3N2O3.C11H14IN3O2.H2S/c1-4-19-7-8-30(16-19)25(32)27-21-6-5-17(2)22(15-21)20-13-23(26-18(3)31)28-24(14-20)29-9-11-33-12-10-29;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;1-8(16)13-10-6-9(12)7-11(14-10)15-2-4-17-5-3-15;/h5-6,13-15,19H,4,7-12,16H2,1-3H3,(H,27,32)(H,26,28,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7H,2-5H2,1H3,(H,13,14,16);1H2/t19-;14-;;/m10../s1.

What are the key properties of (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane?

(3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane has a molecular weight of 1245.07 g/mol, XLogP of 9.81, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-(2-acetamido-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;N-(4-iodo-6-morpholin-4-yl-2-pyridinyl)acetamide;(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;sulfane is sourced from PubChem (CID 158185833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).