(2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride

C79H105BClF18I3N14O11S — CID 158685128

About (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride

(2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride (PubChem CID 158685128) has the molecular formula C79H105BClF18I3N14O11S and a molecular weight of 2227.80 g/mol. Its IUPAC name is (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride
• PubChem CID: 158685128
• Molecular Formula: C79H105BClF18I3N14O11S
• Molecular Weight: 2227.80 g/mol
• Exact Mass: 2226.44
• IUPAC Name: (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride
• SMILES: C1COCCN1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@@H](CO)C(F)(F)F)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Fc1cc(I)cc(F)n1.N[C@@H](CO)C(F)(F)F.OC[C@H](Cc1cc(I)cc(N2CCOCC2)n1)C(F)(F)F.OC[C@H](Nc1cc(I)cc(F)n1)C(F)(F)F.S
• InChI: InChI=1S/C26H34F3N5O3.C20H28BF3N2O3.C13H16F3IN2O2.C8H7F4IN2O.C5H2F2IN.C4H9NO.C3H6F3NO.ClH.H2S/c1-3-18-6-7-34(15-18)25(36)30-20-5-4-17(2)21(14-20)19-12-23(31-22(16-35)26(27,28)29)32-24(13-19)33-8-10-37-11-9-33;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;14-13(15,16)9(8-20)5-11-6-10(17)7-12(18-11)19-1-3-21-4-2-19;9-6-1-4(13)2-7(15-6)14-5(3-16)8(10,11)12;6-4-1-3(8)2-5(7)9-4;1-3-6-4-2-5-1;4-3(5,6)2(7)1-8;;/h4-5,12-14,18,22,35H,3,6-11,15-16H2,1-2H3,(H,30,36)(H,31,32);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,20H,1-5,8H2;1-2,5,16H,3H2,(H,14,15);1-2H;5H,1-4H2;2,8H,1,7H2;1H;1H2/t18-,22+;14-;9-;5-;;;2-;;/m1000..0../s1
• InChIKey: SZALAQQEZNREFJ-IQRUAWDSSA-N
• XLogP: 14.96
• TPSA: 311.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2227.80
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride?

The IUPAC name of (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride (CID 158685128) is (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride.

What is the SMILES notation for (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride?

The canonical SMILES for (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride is C1COCCN1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(N[C@@H](CO)C(F)(F)F)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Cl.Fc1cc(I)cc(F)n1.N[C@@H](CO)C(F)(F)F.OC[C@H](Cc1cc(I)cc(N2CCOCC2)n1)C(F)(F)F.OC[C@H](Nc1cc(I)cc(F)n1)C(F)(F)F.S.

What is the InChIKey of (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride?

The InChIKey is SZALAQQEZNREFJ-IQRUAWDSSA-N. The full InChI is InChI=1S/C26H34F3N5O3.C20H28BF3N2O3.C13H16F3IN2O2.C8H7F4IN2O.C5H2F2IN.C4H9NO.C3H6F3NO.ClH.H2S/c1-3-18-6-7-34(15-18)25(36)30-20-5-4-17(2)21(14-20)19-12-23(31-22(16-35)26(27,28)29)32-24(13-19)33-8-10-37-11-9-33;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;14-13(15,16)9(8-20)5-11-6-10(17)7-12(18-11)19-1-3-21-4-2-19;9-6-1-4(13)2-7(15-6)14-5(3-16)8(10,11)12;6-4-1-3(8)2-5(7)9-4;1-3-6-4-2-5-1;4-3(5,6)2(7)1-8;;/h4-5,12-14,18,22,35H,3,6-11,15-16H2,1-2H3,(H,30,36)(H,31,32);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);6-7,9,20H,1-5,8H2;1-2,5,16H,3H2,(H,14,15);1-2H;5H,1-4H2;2,8H,1,7H2;1H;1H2/t18-,22+;14-;9-;5-;;;2-;;/m1000..0../s1.

What are the key properties of (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride?

(2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride has a molecular weight of 2227.80 g/mol, XLogP of 14.96, 18 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3,3,3-trifluoropropan-1-ol;2,6-difluoro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-[[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]amino]-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;(2S)-3,3,3-trifluoro-2-[(6-fluoro-4-iodo-2-pyridinyl)amino]propan-1-ol;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 158685128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).