N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C25H33F2N5O4 — CID 167425118

About N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167425118) has the molecular formula C25H33F2N5O4 and a molecular weight of 505.57 g/mol. Its IUPAC name is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• PubChem CID: 167425118
• Molecular Formula: C25H33F2N5O4
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• SMILES: CC(C)(C)C(NC(=O)C(F)F)C(=O)N1CC2C3C=CC(C3)C2C1C(=O)NC(C#N)CC1CCNC1=O
• InChI: InChI=1S/C25H33F2N5O4/c1-25(2,3)19(31-23(35)20(26)27)24(36)32-11-16-12-4-5-13(8-12)17(16)18(32)22(34)30-15(10-28)9-14-6-7-29-21(14)33/h4-5,12-20H,6-9,11H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)
• InChIKey: GDNHRXFZCNABHD-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167425118) is N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)C(NC(=O)C(F)F)C(=O)N1CC2C3C=CC(C3)C2C1C(=O)NC(C#N)CC1CCNC1=O.

What is the InChIKey of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is GDNHRXFZCNABHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N5O4/c1-25(2,3)19(31-23(35)20(26)27)24(36)32-11-16-12-4-5-13(8-12)17(16)18(32)22(34)30-15(10-28)9-14-6-7-29-21(14)33/h4-5,12-20H,6-9,11H2,1-3H3,(H,29,33)(H,30,34)(H,31,35).

What are the key properties of N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-[2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167425118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).