3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C26H43F2N7O2 — CID 123851475

IUPAC3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CC(=O)N2CCCC2C1)C1CC23CCCN1C(CC2)C(F)C3
InChIInChI=1S/C26H43F2N7O2/c27-16-9-26-5-2-8-35(19(16)4-6-26)20(10-26)22(24(29)30)25(37)32-18-12-31-11-17(28)23(18)33-13-15-3-1-7-34(15)21(36)14-33/h15-20,22-24,31H,1-14,29-30H2,(H,32,37)
InChIKeyDMZYSSAXROWIBY-UHFFFAOYSA-N
MW523.67 g/mol
LogP-0.31
Rot. Bonds5

About 3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 123851475) has the molecular formula C26H43F2N7O2 and a molecular weight of 523.67 g/mol. Its IUPAC name is 3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
PubChem CID123851475
Molecular FormulaC26H43F2N7O2
Molecular Weight523.67 g/mol
Exact Mass523.34
IUPAC Name3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CC(=O)N2CCCC2C1)C1CC23CCCN1C(CC2)C(F)C3
InChIInChI=1S/C26H43F2N7O2/c27-16-9-26-5-2-8-35(19(16)4-6-26)20(10-26)22(24(29)30)25(37)32-18-12-31-11-17(28)23(18)33-13-15-3-1-7-34(15)21(36)14-33/h15-20,22-24,31H,1-14,29-30H2,(H,32,37)
InChIKeyDMZYSSAXROWIBY-UHFFFAOYSA-N
XLogP-0.31
TPSA119.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
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-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 123851475) is 3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CC(=O)N2CCCC2C1)C1CC23CCCN1C(CC2)C(F)C3.
What is the InChIKey of 3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The InChIKey is DMZYSSAXROWIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43F2N7O2/c27-16-9-26-5-2-8-35(19(16)4-6-26)20(10-26)22(24(29)30)25(37)32-18-12-31-11-17(28)23(18)33-13-15-3-1-7-34(15)21(36)14-33/h15-20,22-24,31H,1-14,29-30H2,(H,32,37).
What are the key properties of 3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 523.67 g/mol, XLogP of -0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-fluoro-5-azatricyclo[3.3.2.21,4]dodecan-10-yl)-N-[5-fluoro-4-(4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123851475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).