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

C113H160BF10I2N17O12S — CID 160508955

IUPAC(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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
SMILESCCCc1ccc(OC)cc1.CCOCC.CCOCC.CCOCC.CCOCC.CNc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N)n1.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.Nc1cc(I)cc(F)n1.S
InChIInChI=1S/C28H32F3N5O2.C20H28BF3N2O3.C20H24F3N5O.C14H16IN3O.C10H14O.C5H4FIN2.4C4H10O.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;1-12-3-4-15(9-16(12)14-7-17(24)27-18(8-14)25-2)26-19(29)28-6-5-13(11-28)10-20(21,22)23;1-18(14-8-11(15)7-13(16)17-14)9-10-3-5-12(19-2)6-4-10;1-3-4-9-5-7-10(11-2)8-6-9;6-4-1-3(7)2-5(8)9-4;4*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);3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,26,29)(H3,24,25,27);3-8H,9H2,1-2H3,(H2,16,17);5-8H,3-4H2,1-2H3;1-2H,(H2,8,9);4*3-4H2,1-2H3;1H2/t20-;14-;13-;;;;;;;;/m000......../s1
InChIKeyQSUFDQPXHGZSDJ-SCRJYPEUSA-N
MW2435.30 g/mol
LogP25.93
Rot. Bonds29

About (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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 160508955) has the molecular formula C113H160BF10I2N17O12S and a molecular weight of 2435.30 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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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 CID160508955
Molecular FormulaC113H160BF10I2N17O12S
Molecular Weight2435.30 g/mol
Exact Mass2434.02
IUPAC Name(3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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
SMILESCCCc1ccc(OC)cc1.CCOCC.CCOCC.CCOCC.CCOCC.CNc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N)n1.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.Nc1cc(I)cc(F)n1.S
InChIInChI=1S/C28H32F3N5O2.C20H28BF3N2O3.C20H24F3N5O.C14H16IN3O.C10H14O.C5H4FIN2.4C4H10O.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;1-12-3-4-15(9-16(12)14-7-17(24)27-18(8-14)25-2)26-19(29)28-6-5-13(11-28)10-20(21,22)23;1-18(14-8-11(15)7-13(16)17-14)9-10-3-5-12(19-2)6-4-10;1-3-4-9-5-7-10(11-2)8-6-9;6-4-1-3(7)2-5(8)9-4;4*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);3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,26,29)(H3,24,25,27);3-8H,9H2,1-2H3,(H2,16,17);5-8H,3-4H2,1-2H3;1-2H,(H2,8,9);4*3-4H2,1-2H3;1H2/t20-;14-;13-;;;;;;;;/m000......../s1
InChIKeyQSUFDQPXHGZSDJ-SCRJYPEUSA-N
XLogP25.93
TPSA354.24 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002435.30
LogP ≤ 525.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

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'}

Analyze (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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 with MolForge

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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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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 160508955) is (3S)-N-[3-[2-amino-6-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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 CCCc1ccc(OC)cc1.CCOCC.CCOCC.CCOCC.CCOCC.CNc1cc(-c2cc(NC(=O)N3CC[C@@H](CC(F)(F)F)C3)ccc2C)cc(N)n1.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.Nc1cc(I)cc(F)n1.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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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 QSUFDQPXHGZSDJ-SCRJYPEUSA-N. The full InChI is InChI=1S/C28H32F3N5O2.C20H28BF3N2O3.C20H24F3N5O.C14H16IN3O.C10H14O.C5H4FIN2.4C4H10O.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;1-12-3-4-15(9-16(12)14-7-17(24)27-18(8-14)25-2)26-19(29)28-6-5-13(11-28)10-20(21,22)23;1-18(14-8-11(15)7-13(16)17-14)9-10-3-5-12(19-2)6-4-10;1-3-4-9-5-7-10(11-2)8-6-9;6-4-1-3(7)2-5(8)9-4;4*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);3-4,7-9,13H,5-6,10-11H2,1-2H3,(H,26,29)(H3,24,25,27);3-8H,9H2,1-2H3,(H2,16,17);5-8H,3-4H2,1-2H3;1-2H,(H2,8,9);4*3-4H2,1-2H3;1H2/t20-;14-;13-;;;;;;;;/m000......../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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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 2435.30 g/mol, XLogP of 25.93, 29 rotatable bonds, 8 hydrogen bond donors, and 23 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;(3S)-N-[3-[2-amino-6-(methylamino)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;ethoxyethane;6-fluoro-4-iodopyridin-2-amine;4-iodo-6-N-[(4-methoxyphenyl)methyl]-6-N-methylpyridine-2,6-diamine;1-methoxy-4-propylbenzene;(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 160508955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).