4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate

C127H123BrF15I2N15O20 — CID 158311999

About 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate

4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate (PubChem CID 158311999) has the molecular formula C127H123BrF15I2N15O20 and a molecular weight of 2798.15 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate
• PubChem CID: 158311999
• Molecular Formula: C127H123BrF15I2N15O20
• Molecular Weight: 2798.15 g/mol
• Exact Mass: 2795.61
• IUPAC Name: 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](OC(=O)c4ccccc4)C(F)(F)C3)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1F.N[C@H](CO)c1cc(F)cc(Br)c1.Nc1ncc([C@H]2CC[C@H](O)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C38H44F3N3O8.C32H27F4IN4O4.C25H23F4IN4O3.C24H20F3N3O4.C8H9BrFNO/c1-35(2,3)50-32(46)25-17-15-23(19-26(25)39)29-30(44(33(47)51-36(4,5)6)34(48)52-37(7,8)9)42-21-27(43-29)24-16-18-28(38(40,41)20-24)49-31(45)22-13-11-10-12-14-22;33-21-10-20(11-22(37)13-21)26(16-42)41-30(43)23-8-6-18(12-24(23)34)28-29(38)39-15-25(40-28)19-7-9-27(32(35,36)14-19)45-31(44)17-4-2-1-3-5-17;26-15-5-14(6-16(30)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)27)22-23(31)32-10-19(33-22)13-2-4-21(36)25(28,29)9-13;25-17-10-14(6-8-16(17)22(31)32)20-21(28)29-12-18(30-20)15-7-9-19(24(26,27)11-15)34-23(33)13-4-2-1-3-5-13;9-6-1-5(8(11)4-12)2-7(10)3-6/h10-15,17,19,21,24,28H,16,18,20H2,1-9H3;1-6,8,10-13,15,19,26-27,42H,7,9,14,16H2,(H2,38,39)(H,41,43);1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37);1-6,8,10,12,15,19H,7,9,11H2,(H2,28,29)(H,31,32);1-3,8,12H,4,11H2/t24-,28-;19-,26+,27-;13-,20+,21-;15-,19-;8-/m00001/s1
• InChIKey: GNUFQKQBUQXMBO-HUCDXAKISA-N
• XLogP: 25.85
• TPSA: 544.66 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2798.15
LogP ≤ 5	25.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate?

The IUPAC name of 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate (CID 158311999) is 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate.

What is the SMILES notation for 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate?

The canonical SMILES for 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2nc([C@H]3CC[C@H](OC(=O)c4ccccc4)C(F)(F)C3)cnc2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1F.N[C@H](CO)c1cc(F)cc(Br)c1.Nc1ncc([C@H]2CC[C@H](O)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)O)c(F)c1.

What is the InChIKey of 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate?

The InChIKey is GNUFQKQBUQXMBO-HUCDXAKISA-N. The full InChI is InChI=1S/C38H44F3N3O8.C32H27F4IN4O4.C25H23F4IN4O3.C24H20F3N3O4.C8H9BrFNO/c1-35(2,3)50-32(46)25-17-15-23(19-26(25)39)29-30(44(33(47)51-36(4,5)6)34(48)52-37(7,8)9)42-21-27(43-29)24-16-18-28(38(40,41)20-24)49-31(45)22-13-11-10-12-14-22;33-21-10-20(11-22(37)13-21)26(16-42)41-30(43)23-8-6-18(12-24(23)34)28-29(38)39-15-25(40-28)19-7-9-27(32(35,36)14-19)45-31(44)17-4-2-1-3-5-17;26-15-5-14(6-16(30)8-15)20(11-35)34-24(37)17-3-1-12(7-18(17)27)22-23(31)32-10-19(33-22)13-2-4-21(36)25(28,29)9-13;25-17-10-14(6-8-16(17)22(31)32)20-21(28)29-12-18(30-20)15-7-9-19(24(26,27)11-15)34-23(33)13-4-2-1-3-5-13;9-6-1-5(8(11)4-12)2-7(10)3-6/h10-15,17,19,21,24,28H,16,18,20H2,1-9H3;1-6,8,10-13,15,19,26-27,42H,7,9,14,16H2,(H2,38,39)(H,41,43);1,3,5-8,10,13,20-21,35-36H,2,4,9,11H2,(H2,31,32)(H,34,37);1-6,8,10,12,15,19H,7,9,11H2,(H2,28,29)(H,31,32);1-3,8,12H,4,11H2/t24-,28-;19-,26+,27-;13-,20+,21-;15-,19-;8-/m00001/s1.

What are the key properties of 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate?

4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate has a molecular weight of 2798.15 g/mol, XLogP of 25.85, 27 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 158311999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).