(3R)-3-ethyl-N-[3-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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

C60H89BF3IN10O8S — CID 158607643

About (3R)-3-ethyl-N-[3-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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 158607643) has the molecular formula C60H89BF3IN10O8S and a molecular weight of 1305.21 g/mol. Its IUPAC name is (3R)-3-ethyl-N-[3-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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: 158607643
• Molecular Formula: C60H89BF3IN10O8S
• Molecular Weight: 1305.21 g/mol
• Exact Mass: 1304.57
• IUPAC Name: (3R)-3-ethyl-N-[3-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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)[C@@H](C)O)nc(N4CCOCC4)c3)c2)C1.C[C@@H](O)[C@@H](C)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/C27H39N5O3.C20H28BF3N2O3.C13H20IN3O2.H2S/c1-5-21-8-9-32(17-21)27(34)29-23-7-6-18(2)24(16-23)22-14-25(28-19(3)20(4)33)30-26(15-22)31-10-12-35-13-11-31;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;1-9(10(2)18)15-12-7-11(14)8-13(16-12)17-3-5-19-6-4-17;/h6-7,14-16,19-21,33H,5,8-13,17H2,1-4H3,(H,28,30)(H,29,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-10,18H,3-6H2,1-2H3,(H,15,16);1H2/t19-,20-,21-;14-;9-,10-;/m101./s1
• InChIKey: HWKXAHBVWXJPDH-WXQRQPKSSA-N
• XLogP: 10.26
• TPSA: 198.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.21
LogP ≤ 5	10.26
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-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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 158607643) is (3R)-3-ethyl-N-[3-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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)[C@@H](C)O)nc(N4CCOCC4)c3)c2)C1.C[C@@H](O)[C@@H](C)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-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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 HWKXAHBVWXJPDH-WXQRQPKSSA-N. The full InChI is InChI=1S/C27H39N5O3.C20H28BF3N2O3.C13H20IN3O2.H2S/c1-5-21-8-9-32(17-21)27(34)29-23-7-6-18(2)24(16-23)22-14-25(28-19(3)20(4)33)30-26(15-22)31-10-12-35-13-11-31;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;1-9(10(2)18)15-12-7-11(14)8-13(16-12)17-3-5-19-6-4-17;/h6-7,14-16,19-21,33H,5,8-13,17H2,1-4H3,(H,28,30)(H,29,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);7-10,18H,3-6H2,1-2H3,(H,15,16);1H2/t19-,20-,21-;14-;9-,10-;/m101./s1.

What are the key properties of (3R)-3-ethyl-N-[3-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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 1305.21 g/mol, XLogP of 10.26, 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-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;(2R,3R)-3-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]butan-2-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 158607643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).