4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane

C61H67F7I2N8O8 — CID 157080828

About 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane

4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane (PubChem CID 157080828) has the molecular formula C61H67F7I2N8O8 and a molecular weight of 1427.05 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane.

Molecular Properties

• Compound Name: 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane
• PubChem CID: 157080828
• Molecular Formula: C61H67F7I2N8O8
• Molecular Weight: 1427.05 g/mol
• Exact Mass: 1426.31
• IUPAC Name: 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane
• SMILES: C.C[C@H](CO)c1cc(F)cc(I)c1.Cc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc([C@H]4CC[C@H](O)[C@@H](F)C4)cnc3N)cc2F)c1.N[C@H](CO)c1cc(F)cc(I)c1.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C26H27F3N4O3.C17H17F2N3O3.C9H10FIO.C8H9FINO.CH4/c1-13-6-16(8-17(27)7-13)22(12-34)33-26(36)18-4-2-15(10-19(18)28)24-25(30)31-11-21(32-24)14-3-5-23(35)20(29)9-14;18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8;1-6(5-12)7-2-8(10)4-9(11)3-7;9-6-1-5(8(11)4-12)2-7(10)3-6;/h2,4,6-8,10-11,14,20,22-23,34-35H,3,5,9,12H2,1H3,(H2,30,31)(H,33,36);1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25);2-4,6,12H,5H2,1H3;1-3,8,12H,4,11H2;1H4/t14-,20-,22+,23-;8-,12-,14-;6-;8-;/m0011./s1
• InChIKey: ADNDNRSXPRCIPS-BZBPDHJFSA-N
• XLogP: 10.86
• TPSA: 297.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.05
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane?

The IUPAC name of 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane (CID 157080828) is 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane.

What is the SMILES notation for 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane?

The canonical SMILES for 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane is C.C[C@H](CO)c1cc(F)cc(I)c1.Cc1cc(F)cc([C@@H](CO)NC(=O)c2ccc(-c3nc([C@H]4CC[C@H](O)[C@@H](F)C4)cnc3N)cc2F)c1.N[C@H](CO)c1cc(F)cc(I)c1.Nc1ncc([C@H]2CC[C@H](O)[C@@H](F)C2)nc1-c1ccc(C(=O)O)c(F)c1.

What is the InChIKey of 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane?

The InChIKey is ADNDNRSXPRCIPS-BZBPDHJFSA-N. The full InChI is InChI=1S/C26H27F3N4O3.C17H17F2N3O3.C9H10FIO.C8H9FINO.CH4/c1-13-6-16(8-17(27)7-13)22(12-34)33-26(36)18-4-2-15(10-19(18)28)24-25(30)31-11-21(32-24)14-3-5-23(35)20(29)9-14;18-11-6-9(1-3-10(11)17(24)25)15-16(20)21-7-13(22-15)8-2-4-14(23)12(19)5-8;1-6(5-12)7-2-8(10)4-9(11)3-7;9-6-1-5(8(11)4-12)2-7(10)3-6;/h2,4,6-8,10-11,14,20,22-23,34-35H,3,5,9,12H2,1H3,(H2,30,31)(H,33,36);1,3,6-8,12,14,23H,2,4-5H2,(H2,20,21)(H,24,25);2-4,6,12H,5H2,1H3;1-3,8,12H,4,11H2;1H4/t14-,20-,22+,23-;8-,12-,14-;6-;8-;/m0011./s1.

What are the key properties of 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane?

4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane has a molecular weight of 1427.05 g/mol, XLogP of 10.86, 13 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]benzamide;(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;(2S)-2-(3-fluoro-5-iodophenyl)propan-1-ol;methane is sourced from PubChem (CID 157080828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).