benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide

C93H110Cl6F12I2N22O6S2 — CID 160615494

About benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide

benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide (PubChem CID 160615494) has the molecular formula C93H110Cl6F12I2N22O6S2 and a molecular weight of 2390.69 g/mol. Its IUPAC name is benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide.

Molecular Properties

• Compound Name: benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide
• PubChem CID: 160615494
• Molecular Formula: C93H110Cl6F12I2N22O6S2
• Molecular Weight: 2390.69 g/mol
• Exact Mass: 2386.44
• IUPAC Name: benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide
• SMILES: C.C.C[S+](C)CC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F.C[S+](C)CC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)O.N[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F.O=C(C[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F)OCc1ccccc1.O=C1[C@H](Nc2cc(Cl)cc(Cl)c2)CCN1[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F.[H][H].[I-].[I-]
• InChI: InChI=1S/C24H27Cl2F3N6OS.C22H21Cl2F3N6O.C21H21F3N4O2.C12H15Cl2NO2S.C12H14F3N5.2CH4.2HI.H2/c1-37(2)8-5-19(33-16-10-14(25)9-15(26)11-16)23(36)34-20-12-35(7-4-18(20)24(27,28)29)22-17-3-6-30-21(17)31-13-32-22;23-12-7-13(24)9-14(8-12)31-17-3-6-33(21(17)34)18-10-32(5-2-16(18)22(25,26)27)20-15-1-4-28-19(15)29-11-30-20;22-21(23,24)17-7-9-28(20-16-6-8-25-19(16)26-13-27-20)11-15(17)10-18(29)30-12-14-4-2-1-3-5-14;1-18(2)4-3-11(12(16)17)15-10-6-8(13)5-9(14)7-10;13-12(14,15)8-2-4-20(5-9(8)16)11-7-1-3-17-10(7)18-6-19-11;;;;;/h3,6,9-11,13,18-20,33H,4-5,7-8,12H2,1-2H3,(H-,30,31,32,34,36);1,4,7-9,11,16-18,31H,2-3,5-6,10H2,(H,28,29,30);1-6,8,13,15,17H,7,9-12H2,(H,25,26,27);5-7,11,15H,3-4H2,1-2H3;1,3,6,8-9H,2,4-5,16H2,(H,17,18,19);2*1H4;3*1H/t18-,19+,20-;16-,17+,18-;15-,17-;11-;8-,9-;;;;;/m00010...../s1
• InChIKey: YYKYEVCFBUJLGL-OFQRLYSASA-N
• XLogP: 14.04
• TPSA: 354.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2390.69
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide?

The IUPAC name of benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide (CID 160615494) is benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide.

What is the SMILES notation for benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide?

The canonical SMILES for benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide is C.C.C[S+](C)CC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)N[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F.C[S+](C)CC[C@@H](Nc1cc(Cl)cc(Cl)c1)C(=O)O.N[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F.O=C(C[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F)OCc1ccccc1.O=C1[C@H](Nc2cc(Cl)cc(Cl)c2)CCN1[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F.[H][H].[I-].[I-].

What is the InChIKey of benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide?

The InChIKey is YYKYEVCFBUJLGL-OFQRLYSASA-N. The full InChI is InChI=1S/C24H27Cl2F3N6OS.C22H21Cl2F3N6O.C21H21F3N4O2.C12H15Cl2NO2S.C12H14F3N5.2CH4.2HI.H2/c1-37(2)8-5-19(33-16-10-14(25)9-15(26)11-16)23(36)34-20-12-35(7-4-18(20)24(27,28)29)22-17-3-6-30-21(17)31-13-32-22;23-12-7-13(24)9-14(8-12)31-17-3-6-33(21(17)34)18-10-32(5-2-16(18)22(25,26)27)20-15-1-4-28-19(15)29-11-30-20;22-21(23,24)17-7-9-28(20-16-6-8-25-19(16)26-13-27-20)11-15(17)10-18(29)30-12-14-4-2-1-3-5-14;1-18(2)4-3-11(12(16)17)15-10-6-8(13)5-9(14)7-10;13-12(14,15)8-2-4-20(5-9(8)16)11-7-1-3-17-10(7)18-6-19-11;;;;;/h3,6,9-11,13,18-20,33H,4-5,7-8,12H2,1-2H3,(H-,30,31,32,34,36);1,4,7-9,11,16-18,31H,2-3,5-6,10H2,(H,28,29,30);1-6,8,13,15,17H,7,9-12H2,(H,25,26,27);5-7,11,15H,3-4H2,1-2H3;1,3,6,8-9H,2,4-5,16H2,(H,17,18,19);2*1H4;3*1H/t18-,19+,20-;16-,17+,18-;15-,17-;11-;8-,9-;;;;;/m00010...../s1.

What are the key properties of benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide?

benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide has a molecular weight of 2390.69 g/mol, XLogP of 14.04, 24 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]acetate;[(3R)-3-carboxy-3-(3,5-dichloroanilino)propyl]-dimethylsulfanium;[(3R)-3-(3,5-dichloroanilino)-4-oxo-4-[[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]amino]butyl]-dimethylsulfanium;(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one;methane;molecular hydrogen;(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-amine;diiodide is sourced from PubChem (CID 160615494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).