(3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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

C58H84BClF6N10O10S2 — CID 158180653

About (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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

(3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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 (PubChem CID 158180653) has the molecular formula C58H84BClF6N10O10S2 and a molecular weight of 1305.76 g/mol. Its IUPAC name is (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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
• PubChem CID: 158180653
• Molecular Formula: C58H84BClF6N10O10S2
• Molecular Weight: 1305.76 g/mol
• Exact Mass: 1304.55
• IUPAC Name: (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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
• SMILES: CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2CCCS2(=O)=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Nc1cc(Cl)cc(N2CCCS2(=O)=O)n1
• InChI: InChI=1S/C22H26F3N5O3S.C20H28BF3N2O3.C8H10ClN3O2S.2C4H10O/c1-14-3-4-17(27-21(31)29-7-5-15(13-29)12-22(23,24)25)11-18(14)16-9-19(26)28-20(10-16)30-6-2-8-34(30,32)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;9-6-4-7(10)11-8(5-6)12-2-1-3-15(12,13)14;2*1-3-5-4-2/h3-4,9-11,15H,2,5-8,12-13H2,1H3,(H2,26,28)(H,27,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);4-5H,1-3H2,(H2,10,11);2*3-4H2,1-2H3/t15-;14-;;;/m00.../s1
• InChIKey: FYNVYKZVJXGYGD-BWEDFYKISA-N
• XLogP: 11.03
• TPSA: 254.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.76
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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?

The IUPAC name of (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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 (CID 158180653) is (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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.

What is the SMILES notation for (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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?

The canonical SMILES for (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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 is CCOCC.CCOCC.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(N2CCCS2(=O)=O)c1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Nc1cc(Cl)cc(N2CCCS2(=O)=O)n1.

What is the InChIKey of (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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?

The InChIKey is FYNVYKZVJXGYGD-BWEDFYKISA-N. The full InChI is InChI=1S/C22H26F3N5O3S.C20H28BF3N2O3.C8H10ClN3O2S.2C4H10O/c1-14-3-4-17(27-21(31)29-7-5-15(13-29)12-22(23,24)25)11-18(14)16-9-19(26)28-20(10-16)30-6-2-8-34(30,32)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;9-6-4-7(10)11-8(5-6)12-2-1-3-15(12,13)14;2*1-3-5-4-2/h3-4,9-11,15H,2,5-8,12-13H2,1H3,(H2,26,28)(H,27,31);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);4-5H,1-3H2,(H2,10,11);2*3-4H2,1-2H3/t15-;14-;;;/m00.../s1.

What are the key properties of (3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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?

(3S)-N-[3-[2-amino-6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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 has a molecular weight of 1305.76 g/mol, XLogP of 11.03, 12 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-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;4-chloro-6-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-2-amine;ethoxyethane;(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 is sourced from PubChem (CID 158180653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).