3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide

C27H45F2N7O2 — CID 123631166

About 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide

3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide (PubChem CID 123631166) has the molecular formula C27H45F2N7O2 and a molecular weight of 537.70 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide
• PubChem CID: 123631166
• Molecular Formula: C27H45F2N7O2
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.36
• IUPAC Name: 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide
• SMILES: NC(N)C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CC2)CC1)C1CC2(CCCCC2)CC(F)C=N1
• InChI: InChI=1S/C27H45F2N7O2/c28-18-12-27(6-2-1-3-7-27)13-20(33-14-18)22(24(30)31)25(37)34-21-16-32-15-19(29)23(21)35-8-10-36(11-9-35)26(38)17-4-5-17/h14,17-24,32H,1-13,15-16,30-31H2,(H,34,37)
• InChIKey: MOXHFNUCFCQNFT-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 129.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide (CID 123631166) is 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2CC2)CC1)C1CC2(CCCCC2)CC(F)C=N1.

What is the InChIKey of 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide?

The InChIKey is MOXHFNUCFCQNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45F2N7O2/c28-18-12-27(6-2-1-3-7-27)13-20(33-14-18)22(24(30)31)25(37)34-21-16-32-15-19(29)23(21)35-8-10-36(11-9-35)26(38)17-4-5-17/h14,17-24,32H,1-13,15-16,30-31H2,(H,34,37).

What are the key properties of 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide?

3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide has a molecular weight of 537.70 g/mol, XLogP of 0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide is sourced from PubChem (CID 123631166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).