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

C102H99Br2F10IN16O12S — CID 158829710

About 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

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 (PubChem CID 158829710) has the molecular formula C102H99Br2F10IN16O12S and a molecular weight of 2249.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158829710
• Molecular Formula: C102H99Br2F10IN16O12S
• Molecular Weight: 2249.77 g/mol
• Exact Mass: 2246.46
• IUPAC Name: 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
• SMILES: C[C@@H](NC(=O)c1ccc(-c2cc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1.N#CC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)CC1.Nc1ncc([C@H]2CC[C@H](O)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@H]2CC[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1
• InChI: InChI=1S/C27H29F2N3O4S.C26H24BrF2N5O2.C25H23BrF4N4O3.C24H23F2IN4O3/c1-15(18-9-20(28)13-22(10-18)37(2,35)36)32-27(34)23-8-5-17(12-25(23)29)24-11-19(14-31-26(24)30)16-3-6-21(33)7-4-16;27-18-7-17(8-19(28)10-18)23(13-35)34-26(36)20-6-5-16(9-21(20)29)24-25(31)32-12-22(33-24)15-3-1-14(11-30)2-4-15;26-15-5-14(6-16(27)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)28)22-23(31)32-10-19(33-22)13-2-4-21(36)25(29,30)9-13;25-15-5-14(6-16(27)9-15)21(11-32)31-24(34)18-4-2-13(8-19(18)26)22-23(28)29-10-20(30-22)12-1-3-17(33)7-12/h5,8-16,21,33H,3-4,6-7H2,1-2H3,(H2,30,31)(H,32,34);5-10,12,14-15,23,35H,1-4,13H2,(H2,31,32)(H,34,36);1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37);2,4-6,8-10,12,17,21,32-33H,1,3,7,11H2,(H2,28,29)(H,31,34)/t15-,16?,21?;14?,15?,23-;13-,20+,21-;12-,17-,21+/m1100/s1
• InChIKey: IWWVFXUDUSFRDM-KSUBJWICSA-N
• XLogP: 17.74
• TPSA: 490.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2249.77
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](NC(=O)c1ccc(-c2cc(C3CCC(O)CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1.N#CC1CCC(c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)CC1.Nc1ncc([C@H]2CC[C@H](O)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(Br)c2)c(F)c1.Nc1ncc([C@H]2CC[C@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.

What is the InChIKey of 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?

The InChIKey is IWWVFXUDUSFRDM-KSUBJWICSA-N. The full InChI is InChI=1S/C27H29F2N3O4S.C26H24BrF2N5O2.C25H23BrF4N4O3.C24H23F2IN4O3/c1-15(18-9-20(28)13-22(10-18)37(2,35)36)32-27(34)23-8-5-17(12-25(23)29)24-11-19(14-31-26(24)30)16-3-6-21(33)7-4-16;27-18-7-17(8-19(28)10-18)23(13-35)34-26(36)20-6-5-16(9-21(20)29)24-25(31)32-12-22(33-24)15-3-1-14(11-30)2-4-15;26-15-5-14(6-16(27)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)28)22-23(31)32-10-19(33-22)13-2-4-21(36)25(29,30)9-13;25-15-5-14(6-16(27)9-15)21(11-32)31-24(34)18-4-2-13(8-19(18)26)22-23(28)29-10-20(30-22)12-1-3-17(33)7-12/h5,8-16,21,33H,3-4,6-7H2,1-2H3,(H2,30,31)(H,32,34);5-10,12,14-15,23,35H,1-4,13H2,(H2,31,32)(H,34,36);1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37);2,4-6,8-10,12,17,21,32-33H,1,3,7,11H2,(H2,28,29)(H,31,34)/t15-,16?,21?;14?,15?,23-;13-,20+,21-;12-,17-,21+/m1100/s1.

What are the key properties of 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?

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 has a molecular weight of 2249.77 g/mol, XLogP of 17.74, 24 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158829710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).