N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide

C97H93Cl4F4N23O4 — CID 158050436

About N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide (PubChem CID 158050436) has the molecular formula C97H93Cl4F4N23O4 and a molecular weight of 1862.77 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide
• PubChem CID: 158050436
• Molecular Formula: C97H93Cl4F4N23O4
• Molecular Weight: 1862.77 g/mol
• Exact Mass: 1859.65
• IUPAC Name: N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide
• SMILES: Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@@H](CN)c3cccc(Cl)c3)c(F)c2)c1.Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1.Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(Cl)n4)c(F)c3)c2)cn1.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCCC3)cnc2N)cc1F)c1cccc(Cl)c1
• InChI: InChI=1S/2C25H24ClFN6O.C25H27ClFN5O.C22H18ClFN6O/c2*1-14-21(13-33(2)32-14)17-9-20(24(29)30-12-17)15-6-7-19(22(27)10-15)25(34)31-23(11-28)16-4-3-5-18(26)8-16;26-18-8-4-7-16(11-18)21(13-28)32-25(33)19-10-9-17(12-20(19)27)23-24(29)30-14-22(31-23)15-5-2-1-3-6-15;1-30-12-15(10-28-30)14-7-18(21(25)26-9-14)13-5-6-17(19(24)8-13)22(31)27-11-16-3-2-4-20(23)29-16/h2*3-10,12-13,23H,11,28H2,1-2H3,(H2,29,30)(H,31,34);4,7-12,14-15,21H,1-3,5-6,13,28H2,(H2,29,30)(H,32,33);2-10,12H,11H2,1H3,(H2,25,26)(H,27,31)/t2*23-;21-;/m101./s1
• InChIKey: FJKKHDILROJSMF-BHZHFSGLSA-N
• XLogP: 17.37
• TPSA: 429.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1862.77
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide?

The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide (CID 158050436) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide.

What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide?

The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide is Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@@H](CN)c3cccc(Cl)c3)c(F)c2)c1.Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CN)c3cccc(Cl)c3)c(F)c2)c1.Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(Cl)n4)c(F)c3)c2)cn1.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCCCC3)cnc2N)cc1F)c1cccc(Cl)c1.

What is the InChIKey of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide?

The InChIKey is FJKKHDILROJSMF-BHZHFSGLSA-N. The full InChI is InChI=1S/2C25H24ClFN6O.C25H27ClFN5O.C22H18ClFN6O/c2*1-14-21(13-33(2)32-14)17-9-20(24(29)30-12-17)15-6-7-19(22(27)10-15)25(34)31-23(11-28)16-4-3-5-18(26)8-16;26-18-8-4-7-16(11-18)21(13-28)32-25(33)19-10-9-17(12-20(19)27)23-24(29)30-14-22(31-23)15-5-2-1-3-6-15;1-30-12-15(10-28-30)14-7-18(21(25)26-9-14)13-5-6-17(19(24)8-13)22(31)27-11-16-3-2-4-20(23)29-16/h2*3-10,12-13,23H,11,28H2,1-2H3,(H2,29,30)(H,31,34);4,7-12,14-15,21H,1-3,5-6,13,28H2,(H2,29,30)(H,32,33);2-10,12H,11H2,1H3,(H2,25,26)(H,27,31)/t2*23-;21-;/m101./s1.

What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide?

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide has a molecular weight of 1862.77 g/mol, XLogP of 17.37, 23 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-(3-amino-6-cyclohexylpyrazin-2-yl)-2-fluorobenzamide;N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;N-[(1R)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-2-fluorobenzamide;4-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(6-chloro-2-pyridinyl)methyl]-2-fluorobenzamide is sourced from PubChem (CID 158050436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).