4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate)

C80H87F5IN13O12 — CID 158369230

About 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate)

4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate) (PubChem CID 158369230) has the molecular formula C80H87F5IN13O12 and a molecular weight of 1644.55 g/mol. Its IUPAC name is 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate).

Molecular Properties

• Compound Name: 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate)
• PubChem CID: 158369230
• Molecular Formula: C80H87F5IN13O12
• Molecular Weight: 1644.55 g/mol
• Exact Mass: 1643.56
• IUPAC Name: 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate)
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)C3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)C3)cnc2N)cc1F.Nc1ncc([C@@H]2CC[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc([C@@H]2CC[C@@H](O)C2)nc1-c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C24H23F2IN4O3.2C20H24FN3O3.C16H16FN3O3/c25-15-5-14(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;2*1-20(2,3)27-19(26)14-7-5-12(9-15(14)21)17-18(22)23-10-16(24-17)11-4-6-13(25)8-11;17-12-6-9(2-4-11(12)16(22)23)14-15(18)19-7-13(20-14)8-1-3-10(21)5-8/h2,4-6,8-10,12,17,21,32-33H,1,3,7,11H2,(H2,28,29)(H,31,34);2*5,7,9-11,13,25H,4,6,8H2,1-3H3,(H2,22,23);2,4,6-8,10,21H,1,3,5H2,(H2,18,19)(H,22,23)/t12-,17-,21-;2*11-,13-;8-,10-/m1111/s1
• InChIKey: GUKFZIFEEFRXQU-VKFKRNDGSA-N
• XLogP: 12.79
• TPSA: 427.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1644.55
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate)?

The IUPAC name of 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate) (CID 158369230) is 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate).

What is the SMILES notation for 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate)?

The canonical SMILES for 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate) is CC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)C3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2nc([C@@H]3CC[C@@H](O)C3)cnc2N)cc1F.Nc1ncc([C@@H]2CC[C@@H](O)C2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc([C@@H]2CC[C@@H](O)C2)nc1-c1ccc(C(=O)O)c(F)c1.

What is the InChIKey of 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate)?

The InChIKey is GUKFZIFEEFRXQU-VKFKRNDGSA-N. The full InChI is InChI=1S/C24H23F2IN4O3.2C20H24FN3O3.C16H16FN3O3/c25-15-5-14(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;2*1-20(2,3)27-19(26)14-7-5-12(9-15(14)21)17-18(22)23-10-16(24-17)11-4-6-13(25)8-11;17-12-6-9(2-4-11(12)16(22)23)14-15(18)19-7-13(20-14)8-1-3-10(21)5-8/h2,4-6,8-10,12,17,21,32-33H,1,3,7,11H2,(H2,28,29)(H,31,34);2*5,7,9-11,13,25H,4,6,8H2,1-3H3,(H2,22,23);2,4,6-8,10,21H,1,3,5H2,(H2,18,19)(H,22,23)/t12-,17-,21-;2*11-,13-;8-,10-/m1111/s1.

What are the key properties of 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate)?

4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate) has a molecular weight of 1644.55 g/mol, XLogP of 12.79, 15 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;bis(tert-butyl 4-[3-amino-6-[(1R,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluorobenzoate) is sourced from PubChem (CID 158369230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).