2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide

C26H25FN8O3 — CID 164854662

About 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide

2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide (PubChem CID 164854662) has the molecular formula C26H25FN8O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide
• PubChem CID: 164854662
• Molecular Formula: C26H25FN8O3
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide
• SMILES: CCOc1cc(-c2cnc(N3CC[C@@H](c4cccc(F)c4C(N)=O)[C@H](O)C3)cn2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C26H25FN8O3/c1-2-38-14-8-17(24-18-9-31-32-26(18)33-35(24)12-14)20-10-30-22(11-29-20)34-7-6-15(21(36)13-34)16-4-3-5-19(27)23(16)25(28)37/h3-5,8-12,15,21,36H,2,6-7,13H2,1H3,(H2,28,37)(H,32,33)/t15-,21+/m0/s1
• InChIKey: YRAWQAONLUBSQZ-YCRPNKLZSA-N
• XLogP: 2.66
• TPSA: 147.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide?

The IUPAC name of 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide (CID 164854662) is 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide.

What is the SMILES notation for 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide?

The canonical SMILES for 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide is CCOc1cc(-c2cnc(N3CC[C@@H](c4cccc(F)c4C(N)=O)[C@H](O)C3)cn2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide?

The InChIKey is YRAWQAONLUBSQZ-YCRPNKLZSA-N. The full InChI is InChI=1S/C26H25FN8O3/c1-2-38-14-8-17(24-18-9-31-32-26(18)33-35(24)12-14)20-10-30-22(11-29-20)34-7-6-15(21(36)13-34)16-4-3-5-19(27)23(16)25(28)37/h3-5,8-12,15,21,36H,2,6-7,13H2,1H3,(H2,28,37)(H,32,33)/t15-,21+/m0/s1.

What are the key properties of 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide?

2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide has a molecular weight of 516.54 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide is sourced from PubChem (CID 164854662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).