4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide

C97H101F4I2N17O11S — CID 157125509

IUPAC4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide
SMILESCS(=O)(=O)c1cccc(CNC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2)c1.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(I)c1.Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1
InChIInChI=1S/C25H25F2IN4O3.C25H27FIN5O2.C24H26N4O4S.C23H23FN4O2/c26-16-7-15(8-17(28)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)27)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13;26-20-11-16(23-24(29)30-13-22(31-23)14-4-7-18(33)8-5-14)6-9-19(20)25(34)32-21(12-28)15-2-1-3-17(27)10-15;1-33(30,31)20-4-2-3-16(13-20)14-27-24(29)19-7-5-18(6-8-19)22-23(25)26-15-21(28-22)17-9-11-32-12-10-17;24-19-12-17(6-7-18(19)23(29)27-13-15-4-2-1-3-5-15)21-22(25)26-14-20(28-21)16-8-10-30-11-9-16/h3,6-11,13,18,22,33-34H,1-2,4-5,12H2,(H2,29,30)(H,32,35);1-3,6,9-11,13-14,18,21,33H,4-5,7-8,12,28H2,(H2,29,30)(H,32,34);2-8,13,15,17H,9-12,14H2,1H3,(H2,25,26)(H,27,29);1-7,12,14,16H,8-11,13H2,(H2,25,26)(H,27,29)/t13?,18?,22-;14?,18?,21-;;/m11../s1
InChIKeyAILPSBFWDGZTIX-XUQNEPHNSA-N
MW2042.85 g/mol
LogP14.65
Rot. Bonds23

About 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide (PubChem CID 157125509) has the molecular formula C97H101F4I2N17O11S and a molecular weight of 2042.85 g/mol. Its IUPAC name is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide
PubChem CID157125509
Molecular FormulaC97H101F4I2N17O11S
Molecular Weight2042.85 g/mol
Exact Mass2041.56
IUPAC Name4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide
SMILESCS(=O)(=O)c1cccc(CNC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2)c1.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(I)c1.Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1
InChIInChI=1S/C25H25F2IN4O3.C25H27FIN5O2.C24H26N4O4S.C23H23FN4O2/c26-16-7-15(8-17(28)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)27)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13;26-20-11-16(23-24(29)30-13-22(31-23)14-4-7-18(33)8-5-14)6-9-19(20)25(34)32-21(12-28)15-2-1-3-17(27)10-15;1-33(30,31)20-4-2-3-16(13-20)14-27-24(29)19-7-5-18(6-8-19)22-23(25)26-15-21(28-22)17-9-11-32-12-10-17;24-19-12-17(6-7-18(19)23(29)27-13-15-4-2-1-3-5-15)21-22(25)26-14-20(28-21)16-8-10-30-11-9-16/h3,6-11,13,18,22,33-34H,1-2,4-5,12H2,(H2,29,30)(H,32,35);1-3,6,9-11,13-14,18,21,33H,4-5,7-8,12,28H2,(H2,29,30)(H,32,34);2-8,13,15,17H,9-12,14H2,1H3,(H2,25,26)(H,27,29);1-7,12,14,16H,8-11,13H2,(H2,25,26)(H,27,29)/t13?,18?,22-;14?,18?,21-;;/m11../s1
InChIKeyAILPSBFWDGZTIX-XUQNEPHNSA-N
XLogP14.65
TPSA462.91 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002042.85
LogP ≤ 514.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide with MolForge

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Related Compounds

4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
CID 118045307
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
CID 118045472
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
CID 118045564
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide
CID 118045629
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
CID 118046207
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide
CID 118046344
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
CID 118045566
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[2-hydroxy-1-(3-methylsulfanylphenyl)ethyl]benzamide
CID 118046209
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide
CID 118046346
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylsulfonylphenyl)-2-hydroxyethyl]benzamide
CID 129292545
4-[3-amino-6-(4-cyanocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[2-amino-5-(4-hydroxycyclohexyl)-3-pyridinyl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide;4-[3-amino-6-[(1S,3S)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 158829710
4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide;4-[3-amino-6-[4-(hydroxymethyl)cyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 159221730

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide (CID 157125509) is 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide is CS(=O)(=O)c1cccc(CNC(=O)c2ccc(-c3nc(C4CCOCC4)cnc3N)cc2)c1.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(I)c1.Nc1ncc(C2CCC(O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc(C2CCOCC2)nc1-c1ccc(C(=O)NCc2ccccc2)c(F)c1.
What is the InChIKey of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide?
The InChIKey is AILPSBFWDGZTIX-XUQNEPHNSA-N. The full InChI is InChI=1S/C25H25F2IN4O3.C25H27FIN5O2.C24H26N4O4S.C23H23FN4O2/c26-16-7-15(8-17(28)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)27)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13;26-20-11-16(23-24(29)30-13-22(31-23)14-4-7-18(33)8-5-14)6-9-19(20)25(34)32-21(12-28)15-2-1-3-17(27)10-15;1-33(30,31)20-4-2-3-16(13-20)14-27-24(29)19-7-5-18(6-8-19)22-23(25)26-15-21(28-22)17-9-11-32-12-10-17;24-19-12-17(6-7-18(19)23(29)27-13-15-4-2-1-3-5-15)21-22(25)26-14-20(28-21)16-8-10-30-11-9-16/h3,6-11,13,18,22,33-34H,1-2,4-5,12H2,(H2,29,30)(H,32,35);1-3,6,9-11,13-14,18,21,33H,4-5,7-8,12,28H2,(H2,29,30)(H,32,34);2-8,13,15,17H,9-12,14H2,1H3,(H2,25,26)(H,27,29);1-7,12,14,16H,8-11,13H2,(H2,25,26)(H,27,29)/t13?,18?,22-;14?,18?,21-;;/m11../s1.
What are the key properties of 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide?
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide has a molecular weight of 2042.85 g/mol, XLogP of 14.65, 23 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-amino-1-(3-iodophenyl)ethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-benzyl-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(3-methylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 157125509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).