bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide

C102H105BrCl3F4N25O8 — CID 158814240

IUPACbis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
SMILESCCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1.[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1.[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1.[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C28H32BrFN4O2.2C25H25ClFN7O2.C24H23ClFN7O2/c1-2-3-7-24(18-5-4-6-20(29)14-18)34-28(36)22-13-10-19(15-23(22)30)26-27(31)32-16-25(33-26)17-8-11-21(35)12-9-17;2*26-17-3-1-2-15(10-17)22(13-31-34-29)33-25(36)19-9-6-16(11-20(19)27)23-24(28)30-12-21(32-23)14-4-7-18(35)8-5-14;25-17-3-1-2-15(10-17)21(13-30-33-28)32-24(34)18-5-4-16(11-19(18)26)22-23(27)29-12-20(31-22)14-6-8-35-9-7-14/h4-6,10,13-17,21,24,35H,2-3,7-9,11-12H2,1H3,(H2,31,32)(H,34,36);2*1-3,6,9-12,14,18,22,35H,4-5,7-8,13H2,(H2,28,30)(H,33,36);1-5,10-12,14,21H,6-9,13H2,(H2,27,29)(H,32,34)/t17?,21?,24-;2*14?,18?,22-;21-/m1111/s1
InChIKeyIVBKPCVGSAZHQD-ALTCYYRMSA-N
MW2071.38 g/mol
LogP22.14
Rot. Bonds29

About bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide

bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide (PubChem CID 158814240) has the molecular formula C102H105BrCl3F4N25O8 and a molecular weight of 2071.38 g/mol. Its IUPAC name is bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound Namebis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
PubChem CID158814240
Molecular FormulaC102H105BrCl3F4N25O8
Molecular Weight2071.38 g/mol
Exact Mass2067.68
IUPAC Namebis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
SMILESCCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1.[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1.[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1.[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C28H32BrFN4O2.2C25H25ClFN7O2.C24H23ClFN7O2/c1-2-3-7-24(18-5-4-6-20(29)14-18)34-28(36)22-13-10-19(15-23(22)30)26-27(31)32-16-25(33-26)17-8-11-21(35)12-9-17;2*26-17-3-1-2-15(10-17)22(13-31-34-29)33-25(36)19-9-6-16(11-20(19)27)23-24(28)30-12-21(32-23)14-4-7-18(35)8-5-14;25-17-3-1-2-15(10-17)21(13-30-33-28)32-24(34)18-5-4-16(11-19(18)26)22-23(27)29-12-20(31-22)14-6-8-35-9-7-14/h4-6,10,13-17,21,24,35H,2-3,7-9,11-12H2,1H3,(H2,31,32)(H,34,36);2*1-3,6,9-12,14,18,22,35H,4-5,7-8,13H2,(H2,28,30)(H,33,36);1-5,10-12,14,21H,6-9,13H2,(H2,27,29)(H,32,34)/t17?,21?,24-;2*14?,18?,22-;21-/m1111/s1
InChIKeyIVBKPCVGSAZHQD-ALTCYYRMSA-N
XLogP22.14
TPSA539.80 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002071.38
LogP ≤ 522.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide 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]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The IUPAC name of bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide (CID 158814240) is bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide.
What is the SMILES notation for bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The canonical SMILES for bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide is CCCC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Br)c1.[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1.[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(O)CC3)cnc2N)cc1F)c1cccc(Cl)c1.[N-]=[N+]=NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCOCC3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
The InChIKey is IVBKPCVGSAZHQD-ALTCYYRMSA-N. The full InChI is InChI=1S/C28H32BrFN4O2.2C25H25ClFN7O2.C24H23ClFN7O2/c1-2-3-7-24(18-5-4-6-20(29)14-18)34-28(36)22-13-10-19(15-23(22)30)26-27(31)32-16-25(33-26)17-8-11-21(35)12-9-17;2*26-17-3-1-2-15(10-17)22(13-31-34-29)33-25(36)19-9-6-16(11-20(19)27)23-24(28)30-12-21(32-23)14-4-7-18(35)8-5-14;25-17-3-1-2-15(10-17)21(13-30-33-28)32-24(34)18-5-4-16(11-19(18)26)22-23(27)29-12-20(31-22)14-6-8-35-9-7-14/h4-6,10,13-17,21,24,35H,2-3,7-9,11-12H2,1H3,(H2,31,32)(H,34,36);2*1-3,6,9-12,14,18,22,35H,4-5,7-8,13H2,(H2,28,30)(H,33,36);1-5,10-12,14,21H,6-9,13H2,(H2,27,29)(H,32,34)/t17?,21?,24-;2*14?,18?,22-;21-/m1111/s1.
What are the key properties of bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide?
bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide has a molecular weight of 2071.38 g/mol, XLogP of 22.14, 29 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide);4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-N-[(1R)-1-(3-bromophenyl)pentyl]-2-fluorobenzamide;4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-2-azido-1-(3-chlorophenyl)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 158814240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).