3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C27H47F2N7O2 — CID 134321614

IUPAC3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCC2C1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C27H47F2N7O2/c28-17-6-9-27(7-2-1-3-8-27)12-20(33-13-17)23(25(30)31)26(38)34-21-15-32-14-19(29)24(21)35-10-11-36-18(16-35)4-5-22(36)37/h17-21,23-25,32-33H,1-16,30-31H2,(H,34,38)
InChIKeyFRSLNQIUIZZCIM-UHFFFAOYSA-N
MW539.72 g/mol
LogP0.38
Rot. Bonds5

About 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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-(11-fluoro-9-azaspiro[5.7]tridecan-8-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 134321614) has the molecular formula C27H47F2N7O2 and a molecular weight of 539.72 g/mol. Its IUPAC name is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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 Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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 CID134321614
Molecular FormulaC27H47F2N7O2
Molecular Weight539.72 g/mol
Exact Mass539.38
IUPAC Name3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN2C(=O)CCC2C1)C1CC2(CCCCC2)CCC(F)CN1
InChIInChI=1S/C27H47F2N7O2/c28-17-6-9-27(7-2-1-3-8-27)12-20(33-13-17)23(25(30)31)26(38)34-21-15-32-14-19(29)24(21)35-10-11-36-18(16-35)4-5-22(36)37/h17-21,23-25,32-33H,1-16,30-31H2,(H,34,38)
InChIKeyFRSLNQIUIZZCIM-UHFFFAOYSA-N
XLogP0.38
TPSA128.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.72
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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-(11-fluoro-9-azaspiro[5.7]tridecan-8-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 134321614) is 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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-(11-fluoro-9-azaspiro[5.7]tridecan-8-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-(11-fluoro-9-azaspiro[5.7]tridecan-8-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)C1CC2(CCCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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 FRSLNQIUIZZCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47F2N7O2/c28-17-6-9-27(7-2-1-3-8-27)12-20(33-13-17)23(25(30)31)26(38)34-21-15-32-14-19(29)24(21)35-10-11-36-18(16-35)4-5-22(36)37/h17-21,23-25,32-33H,1-16,30-31H2,(H,34,38).
What are the key properties of 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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-(11-fluoro-9-azaspiro[5.7]tridecan-8-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 539.72 g/mol, XLogP of 0.38, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-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 134321614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).