2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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

C96H117BBrCl2F3N18O10S4 — CID 165108206

IUPAC2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cscn4)nc(N4CCOCC4)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cscn4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(-c2cscn2)nc(N2CCOCC2)c1.NC=S.O=C(CBr)c1cc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/2C26H31N5O2S.C20H28BF3N2O3.C12H12ClN3OS.C11H12BrClN2O2.CH3NS/c2*1-3-19-6-7-31(15-19)26(32)28-21-5-4-18(2)22(14-21)20-12-23(24-16-34-17-27-24)29-25(13-20)30-8-10-33-11-9-30;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;13-9-5-10(11-7-18-8-14-11)15-12(6-9)16-1-3-17-4-2-16;12-7-10(16)9-5-8(13)6-11(14-9)15-1-3-17-4-2-15;2-1-3/h2*4-5,12-14,16-17,19H,3,6-11,15H2,1-2H3,(H,28,32);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-8H,1-4H2;5-6H,1-4,7H2;1H,(H2,2,3)/t2*19-;14-;;;/m110.../s1
InChIKeyZMUDIKWRHRQKRF-GZOTUBBNSA-N
MW2029.99 g/mol
LogP19.41
Rot. Bonds18

About 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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

2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 165108206) has the molecular formula C96H117BBrCl2F3N18O10S4 and a molecular weight of 2029.99 g/mol. Its IUPAC name is 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 Name2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 CID165108206
Molecular FormulaC96H117BBrCl2F3N18O10S4
Molecular Weight2029.99 g/mol
Exact Mass2026.67
IUPAC Name2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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
SMILESCC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cscn4)nc(N4CCOCC4)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cscn4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(-c2cscn2)nc(N2CCOCC2)c1.NC=S.O=C(CBr)c1cc(Cl)cc(N2CCOCC2)n1
InChIInChI=1S/2C26H31N5O2S.C20H28BF3N2O3.C12H12ClN3OS.C11H12BrClN2O2.CH3NS/c2*1-3-19-6-7-31(15-19)26(32)28-21-5-4-18(2)22(14-21)20-12-23(24-16-34-17-27-24)29-25(13-20)30-8-10-33-11-9-30;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;13-9-5-10(11-7-18-8-14-11)15-12(6-9)16-1-3-17-4-2-16;12-7-10(16)9-5-8(13)6-11(14-9)15-1-3-17-4-2-15;2-1-3/h2*4-5,12-14,16-17,19H,3,6-11,15H2,1-2H3,(H,28,32);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-8H,1-4H2;5-6H,1-4,7H2;1H,(H2,2,3)/t2*19-;14-;;;/m110.../s1
InChIKeyZMUDIKWRHRQKRF-GZOTUBBNSA-N
XLogP19.41
TPSA298.68 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002029.99
LogP ≤ 519.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 with MolForge

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Related Compounds

4-(6-chloro-4-iodo-2-pyridinyl)morpholine;(3R)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-ethylpyrrolidine-1-carboxamide;2,6-dichloro-4-iodopyridine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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;morpholine;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 164997897
4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;(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 165059393
4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 167555546
4-(6-chloro-4-iodo-2-pyridinyl)morpholine;(3S)-N-[3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;2,6-dichloro-4-iodopyridine;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-5-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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;morpholine;sulfane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
CID 167579990
2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;(3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide;methanethioamide;(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 167665743
2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;formamide;(3S)-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(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 167694230

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 165108206) is 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cscn4)nc(N4CCOCC4)c3)c2)C1.CC[C@@H]1CCN(C(=O)Nc2ccc(C)c(-c3cc(-c4cscn4)nc(N4CCOCC4)c3)c2)C1.Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1B1OC(C)(C)C(C)(C)O1.Clc1cc(-c2cscn2)nc(N2CCOCC2)c1.NC=S.O=C(CBr)c1cc(Cl)cc(N2CCOCC2)n1.
What is the InChIKey of 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 ZMUDIKWRHRQKRF-GZOTUBBNSA-N. The full InChI is InChI=1S/2C26H31N5O2S.C20H28BF3N2O3.C12H12ClN3OS.C11H12BrClN2O2.CH3NS/c2*1-3-19-6-7-31(15-19)26(32)28-21-5-4-18(2)22(14-21)20-12-23(24-16-34-17-27-24)29-25(13-20)30-8-10-33-11-9-30;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;13-9-5-10(11-7-18-8-14-11)15-12(6-9)16-1-3-17-4-2-16;12-7-10(16)9-5-8(13)6-11(14-9)15-1-3-17-4-2-15;2-1-3/h2*4-5,12-14,16-17,19H,3,6-11,15H2,1-2H3,(H,28,32);6-7,10,14H,8-9,11-12H2,1-5H3,(H,25,27);5-8H,1-4H2;5-6H,1-4,7H2;1H,(H2,2,3)/t2*19-;14-;;;/m110.../s1.
What are the key properties of 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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?
2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 2029.99 g/mol, XLogP of 19.41, 18 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)ethanone;4-[4-chloro-6-(1,3-thiazol-4-yl)-2-pyridinyl]morpholine;bis((3R)-3-ethyl-N-[4-methyl-3-[2-morpholin-4-yl-6-(1,3-thiazol-4-yl)-4-pyridinyl]phenyl]pyrrolidine-1-carboxamide);methanethioamide;(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 165108206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).