4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C102H100Br3ClF9N17O15 — CID 162015079

IUPAC4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCO[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)C[C@@H]1O.Nc1ncc(C(=O)N2CCC(CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C(=O)N2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@H]2CCC(F)(F)[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C26H26BrF2N5O4.C26H27BrF2N4O4.C25H23BrF2N4O4.C25H24ClF3N4O3/c27-17-7-16(8-18(28)10-17)22(13-36)33-25(37)19-2-1-15(9-20(19)29)23-24(30)31-11-21(32-23)26(38)34-5-3-14(12-35)4-6-34;1-37-23-5-3-13(9-22(23)35)20-11-31-25(30)24(32-20)14-2-4-18(19(29)8-14)26(36)33-21(12-34)15-6-16(27)10-17(28)7-15;26-17-7-15(8-18(27)11-17)22(13-33)31-24(34)19-2-1-14(10-21(19)28)20-9-16(12-30-23(20)29)25(35)32-3-5-36-6-4-32;26-16-3-1-2-13(8-16)20(12-34)33-24(36)17-5-4-15(9-18(17)27)22-23(30)31-11-19(32-22)14-6-7-25(28,29)21(35)10-14/h1-2,7-11,14,22,35-36H,3-6,12-13H2,(H2,30,31)(H,33,37);2,4,6-8,10-11,13,21-23,34-35H,3,5,9,12H2,1H3,(H2,30,31)(H,33,36);1-2,7-12,22,33H,3-6,13H2,(H2,29,30)(H,31,34);1-5,8-9,11,14,20-21,34-35H,6-7,10,12H2,(H2,30,31)(H,33,36)/t22-;13-,21+,22-,23-;22-;14-,20+,21+/m1010/s1
InChIKeyYTZOCWMYVRJSCD-DMAYJEJESA-N
MW2250.17 g/mol
LogP14.50
Rot. Bonds26

About 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 162015079) has the molecular formula C102H100Br3ClF9N17O15 and a molecular weight of 2250.17 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID162015079
Molecular FormulaC102H100Br3ClF9N17O15
Molecular Weight2250.17 g/mol
Exact Mass2245.47
IUPAC Name4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCO[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)C[C@@H]1O.Nc1ncc(C(=O)N2CCC(CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C(=O)N2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@H]2CCC(F)(F)[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C26H26BrF2N5O4.C26H27BrF2N4O4.C25H23BrF2N4O4.C25H24ClF3N4O3/c27-17-7-16(8-18(28)10-17)22(13-36)33-25(37)19-2-1-15(9-20(19)29)23-24(30)31-11-21(32-23)26(38)34-5-3-14(12-35)4-6-34;1-37-23-5-3-13(9-22(23)35)20-11-31-25(30)24(32-20)14-2-4-18(19(29)8-14)26(36)33-21(12-34)15-6-16(27)10-17(28)7-15;26-17-7-15(8-18(27)11-17)22(13-33)31-24(34)19-2-1-14(10-21(19)28)20-9-16(12-30-23(20)29)25(35)32-3-5-36-6-4-32;26-16-3-1-2-13(8-16)20(12-34)33-24(36)17-5-4-15(9-18(17)27)22-23(30)31-11-19(32-22)14-6-7-25(28,29)21(35)10-14/h1-2,7-11,14,22,35-36H,3-6,12-13H2,(H2,30,31)(H,33,37);2,4,6-8,10-11,13,21-23,34-35H,3,5,9,12H2,1H3,(H2,30,31)(H,33,36);1-2,7-12,22,33H,3-6,13H2,(H2,29,30)(H,31,34);1-5,8-9,11,14,20-21,34-35H,6-7,10,12H2,(H2,30,31)(H,33,36)/t22-;13-,21+,22-,23-;22-;14-,20+,21+/m1010/s1
InChIKeyYTZOCWMYVRJSCD-DMAYJEJESA-N
XLogP14.50
TPSA511.40 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002250.17
LogP ≤ 514.50
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Analyze 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide with MolForge

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Related Compounds

4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 157636410
N-[(1S)-2-amino-1-(3-bromo-5-fluorophenyl)ethyl]-4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(2S)-4-cyclopropyl-1-hydroxybut-3-yn-2-yl]-2-fluorobenzamide;[4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]phenyl]-[(3S)-3-phenylmorpholin-4-yl]methanone
CID 160125968
4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-[(1S,3S,4R)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 160228124
4-[3-amino-6-[(1R,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3S)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxyazetidine-1-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxypiperidine-1-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 160898447
4-[3-amino-6-[(1R,4R)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3,4-dihydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(morpholine-4-carbonyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 161066221
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-(2,2-difluoro-1-phenylethyl)-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-(2,2,2-trifluoro-1-phenylethyl)benzamide;methyl 4-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate;methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 162243862
4-[3-amino-6-(4-fluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;6-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 157368178
4-[6-(1-acetylpiperidin-4-yl)-3-aminopyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[6-(1-acetylpiperidin-4-yl)-3-aminopyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluoro-N-methylbenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methylbenzamide
CID 157399863
4-[3-amino-6-(2-cyanoethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-(2-amino-5-morpholin-4-yl-3-pyridinyl)-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]benzamide;4-[2-amino-5-(2-oxopiperidin-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 157439650
4-[3-amino-6-(4-deuterio-4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2,2-dideuterio-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2,2-dideuterio-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 157846438
4-[3-amino-6-[(1R,3S)-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-chlorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
CID 158111883
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide
CID 158171411

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 162015079) is 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CO[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)C[C@@H]1O.Nc1ncc(C(=O)N2CCC(CO)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C(=O)N2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@H]2CCC(F)(F)[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cccc(Cl)c2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is YTZOCWMYVRJSCD-DMAYJEJESA-N. The full InChI is InChI=1S/C26H26BrF2N5O4.C26H27BrF2N4O4.C25H23BrF2N4O4.C25H24ClF3N4O3/c27-17-7-16(8-18(28)10-17)22(13-36)33-25(37)19-2-1-15(9-20(19)29)23-24(30)31-11-21(32-23)26(38)34-5-3-14(12-35)4-6-34;1-37-23-5-3-13(9-22(23)35)20-11-31-25(30)24(32-20)14-2-4-18(19(29)8-14)26(36)33-21(12-34)15-6-16(27)10-17(28)7-15;26-17-7-15(8-18(27)11-17)22(13-33)31-24(34)19-2-1-14(10-21(19)28)20-9-16(12-30-23(20)29)25(35)32-3-5-36-6-4-32;26-16-3-1-2-13(8-16)20(12-34)33-24(36)17-5-4-15(9-18(17)27)22-23(30)31-11-19(32-22)14-6-7-25(28,29)21(35)10-14/h1-2,7-11,14,22,35-36H,3-6,12-13H2,(H2,30,31)(H,33,37);2,4,6-8,10-11,13,21-23,34-35H,3,5,9,12H2,1H3,(H2,30,31)(H,33,36);1-2,7-12,22,33H,3-6,13H2,(H2,29,30)(H,31,34);1-5,8-9,11,14,20-21,34-35H,6-7,10,12H2,(H2,30,31)(H,33,36)/t22-;13-,21+,22-,23-;22-;14-,20+,21+/m1010/s1.
What are the key properties of 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 2250.17 g/mol, XLogP of 14.50, 26 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1S,3R)-4,4-difluoro-3-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,3S,4S)-3-hydroxy-4-methoxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(morpholine-4-carbonyl)-3-pyridinyl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 162015079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).