(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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

C70H98BF6IN10O8S — CID 161038712

About (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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

(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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 161038712) has the molecular formula C70H98BF6IN10O8S and a molecular weight of 1491.39 g/mol. Its IUPAC name is (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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: (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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: 161038712
• Molecular Formula: C70H98BF6IN10O8S
• Molecular Weight: 1491.39 g/mol
• Exact Mass: 1490.63
• IUPAC Name: (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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: CCOCC.CCOCC.COc1ccc(CN(C)c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N)n2)cc1.COc1ccc(CN(C)c2cc(I)cc(N)n2)cc1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.S
• InChI: InChI=1S/C28H32F3N5O2.C20H28BF3N2O3.C14H16IN3O.2C4H10O.H2S/c1-18-4-7-22(33-27(37)36-11-10-20(17-36)15-28(29,30)31)14-24(18)21-12-25(32)34-26(13-21)35(2)16-19-5-8-23(38-3)9-6-19;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;1-18(14-8-11(15)7-13(16)17-14)9-10-3-5-12(19-2)6-4-10;2*1-3-5-4-2;/h4-9,12-14,20H,10-11,15-17H2,1-3H3,(H2,32,34)(H,33,37);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);3-8H,9H2,1-2H3,(H2,16,17);2*3-4H2,1-2H3;1H2/t20-;14-;;;;/m00..../s1
• InChIKey: UAPFOSLUELGOFQ-MIKGFTDZSA-N
• XLogP: 15.30
• TPSA: 204.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1491.39
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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 (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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 161038712) is (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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 (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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 (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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 CCOCC.CCOCC.COc1ccc(CN(C)c2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)ccc3C)cc(N)n2)cc1.COc1ccc(CN(C)c2cc(I)cc(N)n2)cc1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.S.

What is the InChIKey of (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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 UAPFOSLUELGOFQ-MIKGFTDZSA-N. The full InChI is InChI=1S/C28H32F3N5O2.C20H28BF3N2O3.C14H16IN3O.2C4H10O.H2S/c1-18-4-7-22(33-27(37)36-11-10-20(17-36)15-28(29,30)31)14-24(18)21-12-25(32)34-26(13-21)35(2)16-19-5-8-23(38-3)9-6-19;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;1-18(14-8-11(15)7-13(16)17-14)9-10-3-5-12(19-2)6-4-10;2*1-3-5-4-2;/h4-9,12-14,20H,10-11,15-17H2,1-3H3,(H2,32,34)(H,33,37);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);3-8H,9H2,1-2H3,(H2,16,17);2*3-4H2,1-2H3;1H2/t20-;14-;;;;/m00..../s1.

What are the key properties of (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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?

(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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 1491.39 g/mol, XLogP of 15.30, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;(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 161038712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).