(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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol

C59H80BF9IN9O8S — CID 161462653

About (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol

(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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol (PubChem CID 161462653) has the molecular formula C59H80BF9IN9O8S and a molecular weight of 1384.11 g/mol. Its IUPAC name is (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol.

Molecular Properties

• Compound Name: (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol
• PubChem CID: 161462653
• Molecular Formula: C59H80BF9IN9O8S
• Molecular Weight: 1384.11 g/mol
• Exact Mass: 1383.48
• IUPAC Name: (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol
• SMILES: 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.OC[C@H](Cc1cc(I)cc(N2CCOCC2)n1)C(F)(F)F.S
• InChI: InChI=1S/C26H34F3N5O3.C20H28BF3N2O3.C13H16F3IN2O2.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;/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;1H2/t18-,22+;14-;9-;/m100./s1
• InChIKey: WCABVGPOYXOHTE-YLVWMQIMSA-N
• XLogP: 10.94
• TPSA: 186.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.11
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol?

The IUPAC name of (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol (CID 161462653) is (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol.

What is the SMILES notation for (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol?

The canonical SMILES for (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol is 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.OC[C@H](Cc1cc(I)cc(N2CCOCC2)n1)C(F)(F)F.S.

What is the InChIKey of (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol?

The InChIKey is WCABVGPOYXOHTE-YLVWMQIMSA-N. The full InChI is InChI=1S/C26H34F3N5O3.C20H28BF3N2O3.C13H16F3IN2O2.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;/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;1H2/t18-,22+;14-;9-;/m100./s1.

What are the key properties of (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol?

(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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol has a molecular weight of 1384.11 g/mol, XLogP of 10.94, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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;sulfane;(2S)-3,3,3-trifluoro-2-[(4-iodo-6-morpholin-4-yl-2-pyridinyl)methyl]propan-1-ol is sourced from PubChem (CID 161462653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).