(3R)-N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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

C58H85BF3IN10O10S — CID 158752135

About (3R)-N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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 158752135) has the molecular formula C58H85BF3IN10O10S and a molecular weight of 1309.15 g/mol. Its IUPAC name is (3R)-N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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: 158752135
• Molecular Formula: C58H85BF3IN10O10S
• Molecular Weight: 1309.15 g/mol
• Exact Mass: 1308.53
• IUPAC Name: (3R)-N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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(NC(CO)CO)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCC(CO)Nc1cc(I)cc(N2CCOCC2)n1.S
• InChI: InChI=1S/C26H37N5O4.C20H28BF3N2O3.C12H18IN3O3.H2S/c1-3-19-6-7-31(15-19)26(34)28-21-5-4-18(2)23(14-21)20-12-24(27-22(16-32)17-33)29-25(13-20)30-8-10-35-11-9-30;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;13-9-5-11(14-10(7-17)8-18)15-12(6-9)16-1-3-19-4-2-16;/h4-5,12-14,19,22,32-33H,3,6-11,15-17H2,1-2H3,(H,27,29)(H,28,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-6,10,17-18H,1-4,7-8H2,(H,14,15);1H2/t19-;14-;;/m10../s1
• InChIKey: INPPLCCEBLBQHV-NGUKZRDQSA-N
• XLogP: 7.42
• TPSA: 238.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1309.15
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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 158752135) is (3R)-N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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(NC(CO)CO)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.OCC(CO)Nc1cc(I)cc(N2CCOCC2)n1.S.

What is the InChIKey of (3R)-N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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 INPPLCCEBLBQHV-NGUKZRDQSA-N. The full InChI is InChI=1S/C26H37N5O4.C20H28BF3N2O3.C12H18IN3O3.H2S/c1-3-19-6-7-31(15-19)26(34)28-21-5-4-18(2)23(14-21)20-12-24(27-22(16-32)17-33)29-25(13-20)30-8-10-35-11-9-30;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;13-9-5-11(14-10(7-17)8-18)15-12(6-9)16-1-3-19-4-2-16;/h4-5,12-14,19,22,32-33H,3,6-11,15-17H2,1-2H3,(H,27,29)(H,28,34);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-6,10,17-18H,1-4,7-8H2,(H,14,15);1H2/t19-;14-;;/m10../s1.

What are the key properties of (3R)-N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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 1309.15 g/mol, XLogP of 7.42, 16 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[2-(1,3-dihydroxypropan-2-ylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)amino]propane-1,3-diol;(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 158752135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).