N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C22H24FN5O — CID 123148061

About N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 123148061) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 123148061
• Molecular Formula: C22H24FN5O
• Molecular Weight: 393.47 g/mol
• Exact Mass: 393.20
• IUPAC Name: N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: N#CC(Cc1ccc(-c2cnc3n2CCC3)cc1F)NC(=O)C1NC2CCC1C2
• InChI: InChI=1S/C22H24FN5O/c23-18-10-14(19-12-25-20-2-1-7-28(19)20)4-3-13(18)8-17(11-24)27-22(29)21-15-5-6-16(9-15)26-21/h3-4,10,12,15-17,21,26H,1-2,5-9H2,(H,27,29)
• InChIKey: IJYAQVSCUDSUGF-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 82.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.47
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 123148061) is N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#CC(Cc1ccc(-c2cnc3n2CCC3)cc1F)NC(=O)C1NC2CCC1C2.

What is the InChIKey of N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is IJYAQVSCUDSUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O/c23-18-10-14(19-12-25-20-2-1-7-28(19)20)4-3-13(18)8-17(11-24)27-22(29)21-15-5-6-16(9-15)26-21/h3-4,10,12,15-17,21,26H,1-2,5-9H2,(H,27,29).

What are the key properties of N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-2-fluorophenyl]ethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 123148061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).