3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C25H44F2N8O2 — CID 123297240

About 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 123297240) has the molecular formula C25H44F2N8O2 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
• PubChem CID: 123297240
• Molecular Formula: C25H44F2N8O2
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.36
• IUPAC Name: 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCCC2C1)C1NCC(F)C(C2CCCC2)N1
• InChI: InChI=1S/C25H44F2N8O2/c26-16-11-31-24(33-21(16)14-4-1-2-5-14)20(23(28)29)25(37)32-18-12-30-10-17(27)22(18)34-8-9-35-15(13-34)6-3-7-19(35)36/h14-18,20-24,30-31,33H,1-13,28-29H2,(H,32,37)
• InChIKey: VNYXTSJDZCPTIY-UHFFFAOYSA-N
• XLogP: -1.25
• TPSA: 140.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	-1.25
H-Bond Donors ≤ 5	6
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-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 123297240) is 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCCC2C1)C1NCC(F)C(C2CCCC2)N1.

What is the InChIKey of 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?

The InChIKey is VNYXTSJDZCPTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44F2N8O2/c26-16-11-31-24(33-21(16)14-4-1-2-5-14)20(23(28)29)25(37)32-18-12-30-10-17(27)22(18)34-8-9-35-15(13-34)6-3-7-19(35)36/h14-18,20-24,30-31,33H,1-13,28-29H2,(H,32,37).

What are the key properties of 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?

3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 526.68 g/mol, XLogP of -1.25, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(4-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[5-fluoro-4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123297240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).