bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

C100H100BrF10IN16O12 — CID 159409084

IUPACbis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1.Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1.Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/2C26H27F3N4O3.C24H23BrF2N4O3.C24H23F2IN4O3/c2*27-11-14-7-17(9-18(28)8-14)23(13-34)33-26(36)20-6-3-16(10-21(20)29)24-25(30)31-12-22(32-24)15-1-4-19(35)5-2-15;25-16-7-15(8-17(26)10-16)21(12-32)31-24(33)18-2-1-14(9-19(18)27)22-23(28)29-11-20(30-22)13-3-5-34-6-4-13;25-16-7-15(8-17(27)10-16)21(12-32)31-24(33)18-2-1-14(9-19(18)26)22-23(28)29-11-20(30-22)13-3-5-34-6-4-13/h2*3,6-10,12,15,19,23,34-35H,1-2,4-5,11,13H2,(H2,30,31)(H,33,36);2*1-2,7-11,13,21,32H,3-6,12H2,(H2,28,29)(H,31,33)/t2*15?,19?,23-;2*21-/m1111/s1
InChIKeyLOINYMNSJIEJFR-RYHFCCNSSA-N
MW2114.79 g/mol
LogP16.00
Rot. Bonds26

About bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide

bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (PubChem CID 159409084) has the molecular formula C100H100BrF10IN16O12 and a molecular weight of 2114.79 g/mol. Its IUPAC name is bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.

Molecular Properties

Compound Namebis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
PubChem CID159409084
Molecular FormulaC100H100BrF10IN16O12
Molecular Weight2114.79 g/mol
Exact Mass2112.58
IUPAC Namebis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
SMILESNc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1.Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1.Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
InChIInChI=1S/2C26H27F3N4O3.C24H23BrF2N4O3.C24H23F2IN4O3/c2*27-11-14-7-17(9-18(28)8-14)23(13-34)33-26(36)20-6-3-16(10-21(20)29)24-25(30)31-12-22(32-24)15-1-4-19(35)5-2-15;25-16-7-15(8-17(26)10-16)21(12-32)31-24(33)18-2-1-14(9-19(18)27)22-23(28)29-11-20(30-22)13-3-5-34-6-4-13;25-16-7-15(8-17(27)10-16)21(12-32)31-24(33)18-2-1-14(9-19(18)26)22-23(28)29-11-20(30-22)13-3-5-34-6-4-13/h2*3,6-10,12,15,19,23,34-35H,1-2,4-5,11,13H2,(H2,30,31)(H,33,36);2*1-2,7-11,13,21,32H,3-6,12H2,(H2,28,29)(H,31,33)/t2*15?,19?,23-;2*21-/m1111/s1
InChIKeyLOINYMNSJIEJFR-RYHFCCNSSA-N
XLogP16.00
TPSA463.44 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.79
LogP ≤ 516.00
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The IUPAC name of bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide (CID 159409084) is bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide.
What is the SMILES notation for bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The canonical SMILES for bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1.Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(CF)c2)c(F)c1.Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.
What is the InChIKey of bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
The InChIKey is LOINYMNSJIEJFR-RYHFCCNSSA-N. The full InChI is InChI=1S/2C26H27F3N4O3.C24H23BrF2N4O3.C24H23F2IN4O3/c2*27-11-14-7-17(9-18(28)8-14)23(13-34)33-26(36)20-6-3-16(10-21(20)29)24-25(30)31-12-22(32-24)15-1-4-19(35)5-2-15;25-16-7-15(8-17(26)10-16)21(12-32)31-24(33)18-2-1-14(9-19(18)27)22-23(28)29-11-20(30-22)13-3-5-34-6-4-13;25-16-7-15(8-17(27)10-16)21(12-32)31-24(33)18-2-1-14(9-19(18)26)22-23(28)29-11-20(30-22)13-3-5-34-6-4-13/h2*3,6-10,12,15,19,23,34-35H,1-2,4-5,11,13H2,(H2,30,31)(H,33,36);2*1-2,7-11,13,21,32H,3-6,12H2,(H2,28,29)(H,31,33)/t2*15?,19?,23-;2*21-/m1111/s1.
What are the key properties of bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide?
bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide has a molecular weight of 2114.79 g/mol, XLogP of 16.00, 26 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide);4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide is sourced from PubChem (CID 159409084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).