(2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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
C70H106BF4I2N13O10S2 — CID 158006169
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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
SMILESCC[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.C[C@H](N)CO.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Fc1cc(I)cc(N2CCOCC2)n1.S.S
InChIInChI=1S/C26H37N5O3.C20H28BF3N2O3.C12H18IN3O2.C9H10FIN2O.C3H9NO.2H2S/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;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;1-3(4)2-5;;/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);5-6H,1-4H2;3,5H,2,4H2,1H3;2*1H2/t19-,20+;14-;9-;;3-;;/m000.0../s1
InChIKeyFEHZDXSHCOYGAQ-SVRTZDKZSA-N
MW1694.44 g/mol
LogP10.58
Rot. Bonds16
About (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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
(2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 158006169) has the molecular formula C70H106BF4I2N13O10S2 and a molecular weight of 1694.44 g/mol. Its IUPAC name is (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 | (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 | 158006169 |
| Molecular Formula | C70H106BF4I2N13O10S2 |
| Molecular Weight | 1694.44 g/mol |
| Exact Mass | 1693.57 |
| IUPAC Name | (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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.C[C@H](N)CO.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Fc1cc(I)cc(N2CCOCC2)n1.S.S |
| InChI | InChI=1S/C26H37N5O3.C20H28BF3N2O3.C12H18IN3O2.C9H10FIN2O.C3H9NO.2H2S/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;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;1-3(4)2-5;;/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);5-6H,1-4H2;3,5H,2,4H2,1H3;2*1H2/t19-,20+;14-;9-;;3-;;/m000.0../s1 |
| InChIKey | FEHZDXSHCOYGAQ-SVRTZDKZSA-N |
| XLogP | 10.58 |
| TPSA | 269.99 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1694.44 |
| LogP ≤ 5 | 10.58 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 158006169) is (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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.C[C@H](N)CO.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Fc1cc(I)cc(N2CCOCC2)n1.S.S.
What is the InChIKey of (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 FEHZDXSHCOYGAQ-SVRTZDKZSA-N. The full InChI is InChI=1S/C26H37N5O3.C20H28BF3N2O3.C12H18IN3O2.C9H10FIN2O.C3H9NO.2H2S/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;10-8-5-7(11)6-9(12-8)13-1-3-14-4-2-13;1-3(4)2-5;;/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);5-6H,1-4H2;3,5H,2,4H2,1H3;2*1H2/t19-,20+;14-;9-;;3-;;/m000.0../s1.
What are the key properties of (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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?
(2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 1694.44 g/mol, XLogP of 10.58, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropan-1-ol;(3R)-3-ethyl-N-[3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyrrolidine-1-carboxamide;4-(6-fluoro-4-iodo-2-pyridinyl)morpholine;(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 158006169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158006169 — identifiers, structure, computed properties (public domain)
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