3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide

C26H43F2N7O2 — CID 163438495

IUPAC3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CC[C@@H]2C1)C1CC2(CCCCC2)CC(F)C=N1
InChIInChI=1S/C26H43F2N7O2/c27-16-10-26(6-2-1-3-7-26)11-19(32-12-16)22(24(29)30)25(37)33-20-14-31-13-18(28)23(20)34-8-9-35-17(15-34)4-5-21(35)36/h12,16-20,22-24,31H,1-11,13-15,29-30H2,(H,33,37)/t16?,17-,18?,19?,20?,22?,23?/m1/s1
InChIKeyAWNVHNWDPDOYRN-MCSSSKKQSA-N
MW523.67 g/mol
LogP0.47
Rot. Bonds5

About 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide

3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide (PubChem CID 163438495) has the molecular formula C26H43F2N7O2 and a molecular weight of 523.67 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide
PubChem CID163438495
Molecular FormulaC26H43F2N7O2
Molecular Weight523.67 g/mol
Exact Mass523.34
IUPAC Name3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CC[C@@H]2C1)C1CC2(CCCCC2)CC(F)C=N1
InChIInChI=1S/C26H43F2N7O2/c27-16-10-26(6-2-1-3-7-26)11-19(32-12-16)22(24(29)30)25(37)33-20-14-31-13-18(28)23(20)34-8-9-35-17(15-34)4-5-21(35)36/h12,16-20,22-24,31H,1-11,13-15,29-30H2,(H,33,37)/t16?,17-,18?,19?,20?,22?,23?/m1/s1
InChIKeyAWNVHNWDPDOYRN-MCSSSKKQSA-N
XLogP0.47
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-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-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide (CID 163438495) is 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-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-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-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-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-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)C1N1CCN2C(=O)CC[C@@H]2C1)C1CC2(CCCCC2)CC(F)C=N1.
What is the InChIKey of 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide?
The InChIKey is AWNVHNWDPDOYRN-MCSSSKKQSA-N. The full InChI is InChI=1S/C26H43F2N7O2/c27-16-10-26(6-2-1-3-7-26)11-19(32-12-16)22(24(29)30)25(37)33-20-14-31-13-18(28)23(20)34-8-9-35-17(15-34)4-5-21(35)36/h12,16-20,22-24,31H,1-11,13-15,29-30H2,(H,33,37)/t16?,17-,18?,19?,20?,22?,23?/m1/s1.
What are the key properties of 3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide?
3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide has a molecular weight of 523.67 g/mol, XLogP of 0.47, 5 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-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.6]dodec-9-en-8-yl)propanamide is sourced from PubChem (CID 163438495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).