(3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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

C50H71BCl2F3IN8O6S2 — CID 159010458

About (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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

(3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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 159010458) has the molecular formula C50H71BCl2F3IN8O6S2 and a molecular weight of 1209.92 g/mol. Its IUPAC name is (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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: (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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: 159010458
• Molecular Formula: C50H71BCl2F3IN8O6S2
• Molecular Weight: 1209.92 g/mol
• Exact Mass: 1208.34
• IUPAC Name: (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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(Cl)nc(N[C@@H](C)CO)c3)c2)C1.C[C@@H](CO)Nc1cc(I)cc(Cl)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.S.S
• InChI: InChI=1S/C22H29ClN4O2.C20H28BF3N2O3.C8H10ClIN2O.2H2S/c1-4-16-7-8-27(12-16)22(29)25-18-6-5-14(2)19(11-18)17-9-20(23)26-21(10-17)24-15(3)13-28;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;1-5(4-13)11-8-3-6(10)2-7(9)12-8;;/h5-6,9-11,15-16,28H,4,7-8,12-13H2,1-3H3,(H,24,26)(H,25,29);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);2-3,5,13H,4H2,1H3,(H,11,12);2*1H2/t15-,16+;14-;5-;;/m000../s1
• InChIKey: JSKOOOYDKFJVRW-UYNHZJMBSA-N
• XLogP: 11.23
• TPSA: 173.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.92
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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 (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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 159010458) is (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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 (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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 (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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(Cl)nc(N[C@@H](C)CO)c3)c2)C1.C[C@@H](CO)Nc1cc(I)cc(Cl)n1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.S.S.

What is the InChIKey of (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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 JSKOOOYDKFJVRW-UYNHZJMBSA-N. The full InChI is InChI=1S/C22H29ClN4O2.C20H28BF3N2O3.C8H10ClIN2O.2H2S/c1-4-16-7-8-27(12-16)22(29)25-18-6-5-14(2)19(11-18)17-9-20(23)26-21(10-17)24-15(3)13-28;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;1-5(4-13)11-8-3-6(10)2-7(9)12-8;;/h5-6,9-11,15-16,28H,4,7-8,12-13H2,1-3H3,(H,24,26)(H,25,29);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);2-3,5,13H,4H2,1H3,(H,11,12);2*1H2/t15-,16+;14-;5-;;/m000../s1.

What are the key properties of (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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?

(3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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 1209.92 g/mol, XLogP of 11.23, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[2-chloro-6-[[(2S)-1-hydroxypropan-2-yl]amino]-4-pyridinyl]-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;(2S)-2-[(6-chloro-4-iodo-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 159010458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).