N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C104H108Br2F8IN17O10S — CID 158303316

IUPACN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(OC)CC3)cnc2N)cc1F)c1cc(F)cc(Br)c1.CSc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1.Nc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C28H31BrF2N4O2.C26H28F2N4O3S.C25H23BrF2N4O3.C25H26F2IN5O2/c1-3-4-24(18-11-19(29)14-20(30)12-18)35-28(36)22-10-7-17(13-23(22)31)26-27(32)33-15-25(34-26)16-5-8-21(37-2)9-6-16;1-36-19-9-16(8-17(27)11-19)23(13-33)32-26(35)20-7-4-15(10-21(20)28)24-25(29)30-12-22(31-24)14-2-5-18(34)6-3-14;26-16-7-15(8-17(27)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)28)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13;26-16-7-15(8-17(28)10-16)21(11-29)33-25(35)19-6-3-14(9-20(19)27)23-24(30)31-12-22(32-23)13-1-4-18(34)5-2-13/h7,10-16,21,24H,3-6,8-9H2,1-2H3,(H2,32,33)(H,35,36);4,7-12,14,18,23,33-34H,2-3,5-6,13H2,1H3,(H2,29,30)(H,32,35);3,6-11,13,22,33H,1-2,4-5,12H2,(H2,29,30)(H,32,35);3,6-10,12-13,18,21,34H,1-2,4-5,11,29H2,(H2,30,31)(H,33,35)/t16?,21?,24-;14?,18?,23-;22-;13?,18?,21-/m1111/s1
InChIKeyGMTLBEIVPOMXQE-QXBRKPGESA-N
MW2226.88 g/mol
LogP19.43
Rot. Bonds27

About N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 158303316) has the molecular formula C104H108Br2F8IN17O10S and a molecular weight of 2226.88 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID158303316
Molecular FormulaC104H108Br2F8IN17O10S
Molecular Weight2226.88 g/mol
Exact Mass2223.55
IUPAC NameN-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(OC)CC3)cnc2N)cc1F)c1cc(F)cc(Br)c1.CSc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1.Nc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C28H31BrF2N4O2.C26H28F2N4O3S.C25H23BrF2N4O3.C25H26F2IN5O2/c1-3-4-24(18-11-19(29)14-20(30)12-18)35-28(36)22-10-7-17(13-23(22)31)26-27(32)33-15-25(34-26)16-5-8-21(37-2)9-6-16;1-36-19-9-16(8-17(27)11-19)23(13-33)32-26(35)20-7-4-15(10-21(20)28)24-25(29)30-12-22(31-24)14-2-5-18(34)6-3-14;26-16-7-15(8-17(27)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)28)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13;26-16-7-15(8-17(28)10-16)21(11-29)33-25(35)19-6-3-14(9-20(19)27)23-24(30)31-12-22(32-23)13-1-4-18(34)5-2-13/h7,10-16,21,24H,3-6,8-9H2,1-2H3,(H2,32,33)(H,35,36);4,7-12,14,18,23,33-34H,2-3,5-6,13H2,1H3,(H2,29,30)(H,32,35);3,6-11,13,22,33H,1-2,4-5,12H2,(H2,29,30)(H,32,35);3,6-10,12-13,18,21,34H,1-2,4-5,11,29H2,(H2,30,31)(H,33,35)/t16?,21?,24-;14?,18?,23-;22-;13?,18?,21-/m1111/s1
InChIKeyGMTLBEIVPOMXQE-QXBRKPGESA-N
XLogP19.43
TPSA456.84 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002226.88
LogP ≤ 519.43
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 158303316) is N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is CCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(OC)CC3)cnc2N)cc1F)c1cc(F)cc(Br)c1.CSc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc(C4CCC(O)CC4)cnc3N)cc2F)c1.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1.Nc1ncc(C2CCC(=O)CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is GMTLBEIVPOMXQE-QXBRKPGESA-N. The full InChI is InChI=1S/C28H31BrF2N4O2.C26H28F2N4O3S.C25H23BrF2N4O3.C25H26F2IN5O2/c1-3-4-24(18-11-19(29)14-20(30)12-18)35-28(36)22-10-7-17(13-23(22)31)26-27(32)33-15-25(34-26)16-5-8-21(37-2)9-6-16;1-36-19-9-16(8-17(27)11-19)23(13-33)32-26(35)20-7-4-15(10-21(20)28)24-25(29)30-12-22(31-24)14-2-5-18(34)6-3-14;26-16-7-15(8-17(27)10-16)22(12-33)32-25(35)19-6-3-14(9-20(19)28)23-24(29)30-11-21(31-23)13-1-4-18(34)5-2-13;26-16-7-15(8-17(28)10-16)21(11-29)33-25(35)19-6-3-14(9-20(19)27)23-24(30)31-12-22(32-23)13-1-4-18(34)5-2-13/h7,10-16,21,24H,3-6,8-9H2,1-2H3,(H2,32,33)(H,35,36);4,7-12,14,18,23,33-34H,2-3,5-6,13H2,1H3,(H2,29,30)(H,32,35);3,6-11,13,22,33H,1-2,4-5,12H2,(H2,29,30)(H,32,35);3,6-10,12-13,18,21,34H,1-2,4-5,11,29H2,(H2,30,31)(H,33,35)/t16?,21?,24-;14?,18?,23-;22-;13?,18?,21-/m1111/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 2226.88 g/mol, XLogP of 19.43, 27 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-fluoro-5-iodophenyl)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)-1-(3-fluoro-5-methylsulfanylphenyl)-2-hydroxyethyl]benzamide;4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromo-5-fluorophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 158303316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).