3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C25H44F2N8O2 — CID 123906158

About 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 123906158) has the molecular formula C25H44F2N8O2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
• PubChem CID: 123906158
• Molecular Formula: C25H44F2N8O2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.36
• IUPAC Name: 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCC2C1)C1NCC(F)CN1C1CCCCC1
• InChI: InChI=1S/C25H44F2N8O2/c26-15-10-31-24(35(13-15)16-4-2-1-3-5-16)21(23(28)29)25(37)32-19-12-30-11-18(27)22(19)33-8-9-34-17(14-33)6-7-20(34)36/h15-19,21-24,30-31H,1-14,28-29H2,(H,32,37)
• InChIKey: JZQUJACRWMDXSZ-UHFFFAOYSA-N
• XLogP: -1.15
• TPSA: 131.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 123906158) is 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCC2C1)C1NCC(F)CN1C1CCCCC1.

What is the InChIKey of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?

The InChIKey is JZQUJACRWMDXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F2N8O2/c26-15-10-31-24(35(13-15)16-4-2-1-3-5-16)21(23(28)29)25(37)32-19-12-30-11-18(27)22(19)33-8-9-34-17(14-33)6-7-20(34)36/h15-19,21-24,30-31H,1-14,28-29H2,(H,32,37).

What are the key properties of 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 526.68 g/mol, XLogP of -1.15, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123906158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).