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

C105H112Br3F7IN17O9 — CID 159432488

IUPACN-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cccc(Br)c1.COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cccc(Br)c4)c(F)c3)n2)CC1.Nc1ncc(C2CCCC(O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C27H29BrF2N4O2.C27H29F2IN4O2.C26H29BrFN5O2.C25H25BrF2N4O3/c1-2-4-22(15-5-3-6-18(28)11-15)34-27(36)19-9-7-17(13-20(19)29)25-26(31)32-14-23(33-25)16-8-10-24(35)21(30)12-16;1-2-3-23(17-10-18(28)13-19(30)11-17)34-27(36)21-9-6-16(12-22(21)29)25-26(31)32-14-24(33-25)15-4-7-20(35)8-5-15;1-35-19-8-5-15(6-9-19)23-14-31-25(30)24(32-23)17-7-10-20(21(28)12-17)26(34)33-22(13-29)16-3-2-4-18(27)11-16;26-16-6-15(7-17(27)10-16)22(12-33)32-25(35)19-5-4-14(9-20(19)28)23-24(29)30-11-21(31-23)13-2-1-3-18(34)8-13/h3,5-7,9,11,13-14,16,21-22,24,35H,2,4,8,10,12H2,1H3,(H2,31,32)(H,34,36);6,9-15,20,23,35H,2-5,7-8H2,1H3,(H2,31,32)(H,34,36);2-4,7,10-12,14-15,19,22H,5-6,8-9,13,29H2,1H3,(H2,30,31)(H,33,34);4-7,9-11,13,18,22,33-34H,1-3,8,12H2,(H2,29,30)(H,32,35)/t16-,21-,22-,24-;15?,20?,23-;15?,19?,22-;13?,18?,22-/m1111/s1
InChIKeyLRDVBVSQSJDMLA-AKRGMADHSA-N
MW2255.76 g/mol
LogP20.74
Rot. Bonds27

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

N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide (PubChem CID 159432488) has the molecular formula C105H112Br3F7IN17O9 and a molecular weight of 2255.76 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide
PubChem CID159432488
Molecular FormulaC105H112Br3F7IN17O9
Molecular Weight2255.76 g/mol
Exact Mass2251.53
IUPAC NameN-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide
SMILESCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cccc(Br)c1.COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cccc(Br)c4)c(F)c3)n2)CC1.Nc1ncc(C2CCCC(O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1
InChIInChI=1S/C27H29BrF2N4O2.C27H29F2IN4O2.C26H29BrFN5O2.C25H25BrF2N4O3/c1-2-4-22(15-5-3-6-18(28)11-15)34-27(36)19-9-7-17(13-20(19)29)25-26(31)32-14-23(33-25)16-8-10-24(35)21(30)12-16;1-2-3-23(17-10-18(28)13-19(30)11-17)34-27(36)21-9-6-16(12-22(21)29)25-26(31)32-14-24(33-25)15-4-7-20(35)8-5-15;1-35-19-8-5-15(6-9-19)23-14-31-25(30)24(32-23)17-7-10-20(21(28)12-17)26(34)33-22(13-29)16-3-2-4-18(27)11-16;26-16-6-15(7-17(27)10-16)22(12-33)32-25(35)19-5-4-14(9-20(19)28)23-24(29)30-11-21(31-23)13-2-1-3-18(34)8-13/h3,5-7,9,11,13-14,16,21-22,24,35H,2,4,8,10,12H2,1H3,(H2,31,32)(H,34,36);6,9-15,20,23,35H,2-5,7-8H2,1H3,(H2,31,32)(H,34,36);2-4,7,10-12,14-15,19,22H,5-6,8-9,13,29H2,1H3,(H2,30,31)(H,33,34);4-7,9-11,13,18,22,33-34H,1-3,8,12H2,(H2,29,30)(H,32,35)/t16-,21-,22-,24-;15?,20?,23-;15?,19?,22-;13?,18?,22-/m1111/s1
InChIKeyLRDVBVSQSJDMLA-AKRGMADHSA-N
XLogP20.74
TPSA439.77 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002255.76
LogP ≤ 520.74
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide (CID 159432488) is N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide is CCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(I)c1.CCC[C@@H](NC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)[C@H](F)C3)cnc2N)cc1F)c1cccc(Br)c1.COC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CN)c4cccc(Br)c4)c(F)c3)n2)CC1.Nc1ncc(C2CCCC(O)C2)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-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide?
The InChIKey is LRDVBVSQSJDMLA-AKRGMADHSA-N. The full InChI is InChI=1S/C27H29BrF2N4O2.C27H29F2IN4O2.C26H29BrFN5O2.C25H25BrF2N4O3/c1-2-4-22(15-5-3-6-18(28)11-15)34-27(36)19-9-7-17(13-20(19)29)25-26(31)32-14-23(33-25)16-8-10-24(35)21(30)12-16;1-2-3-23(17-10-18(28)13-19(30)11-17)34-27(36)21-9-6-16(12-22(21)29)25-26(31)32-14-24(33-25)15-4-7-20(35)8-5-15;1-35-19-8-5-15(6-9-19)23-14-31-25(30)24(32-23)17-7-10-20(21(28)12-17)26(34)33-22(13-29)16-3-2-4-18(27)11-16;26-16-6-15(7-17(27)10-16)22(12-33)32-25(35)19-5-4-14(9-20(19)28)23-24(29)30-11-21(31-23)13-2-1-3-18(34)8-13/h3,5-7,9,11,13-14,16,21-22,24,35H,2,4,8,10,12H2,1H3,(H2,31,32)(H,34,36);6,9-15,20,23,35H,2-5,7-8H2,1H3,(H2,31,32)(H,34,36);2-4,7,10-12,14-15,19,22H,5-6,8-9,13,29H2,1H3,(H2,30,31)(H,33,34);4-7,9-11,13,18,22,33-34H,1-3,8,12H2,(H2,29,30)(H,32,35)/t16-,21-,22-,24-;15?,20?,23-;15?,19?,22-;13?,18?,22-/m1111/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide?
N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide has a molecular weight of 2255.76 g/mol, XLogP of 20.74, 27 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-bromophenyl)ethyl]-4-[3-amino-6-(4-methoxycyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;4-[3-amino-6-[(1R,3R,4R)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)butyl]-2-fluorobenzamide;4-[3-amino-6-(3-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]-2-fluorobenzamide;4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1R)-1-(3-fluoro-5-iodophenyl)butyl]benzamide is sourced from PubChem (CID 159432488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).