(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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

C58H85BF3IN10O8S — CID 158968552

About (3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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 158968552) has the molecular formula C58H85BF3IN10O8S and a molecular weight of 1277.16 g/mol. Its IUPAC name is (3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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: 158968552
• Molecular Formula: C58H85BF3IN10O8S
• Molecular Weight: 1277.16 g/mol
• Exact Mass: 1276.54
• IUPAC Name: (3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@@H](C)CO)nc(N4CCOCC4)c3)c2)C1.C[C@@H](CO)Nc1cc(I)cc(N2CCOCC2)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.S
• InChI: InChI=1S/C26H37N5O3.C20H28BF3N2O3.C12H18IN3O2.H2S/c1-4-20-7-8-31(16-20)26(33)28-22-6-5-18(2)23(15-22)21-13-24(27-19(3)17-32)29-25(14-21)30-9-11-34-12-10-30;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;1-9(8-17)14-11-6-10(13)7-12(15-11)16-2-4-18-5-3-16;/h5-6,13-15,19-20,32H,4,7-12,16-17H2,1-3H3,(H,27,29)(H,28,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,17H,2-5,8H2,1H3,(H,14,15);1H2/t19-,20+;14-;9-;/m000./s1
• InChIKey: JNNBXMMMSQRCGM-IKWVTLEGSA-N
• XLogP: 9.48
• TPSA: 198.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1277.16
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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 158968552) is (3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@@H](C)CO)nc(N4CCOCC4)c3)c2)C1.C[C@@H](CO)Nc1cc(I)cc(N2CCOCC2)n1.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)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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 JNNBXMMMSQRCGM-IKWVTLEGSA-N. The full InChI is InChI=1S/C26H37N5O3.C20H28BF3N2O3.C12H18IN3O2.H2S/c1-4-20-7-8-31(16-20)26(33)28-22-6-5-18(2)23(15-22)21-13-24(27-19(3)17-32)29-25(14-21)30-9-11-34-12-10-30;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;1-9(8-17)14-11-6-10(13)7-12(15-11)16-2-4-18-5-3-16;/h5-6,13-15,19-20,32H,4,7-12,16-17H2,1-3H3,(H,27,29)(H,28,33);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,17H,2-5,8H2,1H3,(H,14,15);1H2/t19-,20+;14-;9-;/m000./s1.

What are the key properties of (3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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 1277.16 g/mol, XLogP of 9.48, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2S)-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propan-1-ol;(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 158968552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).