N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C22H20ClFN4O3 — CID 134605009

About N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134605009) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134605009
• Molecular Formula: C22H20ClFN4O3
• Molecular Weight: 442.88 g/mol
• Exact Mass: 442.12
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: C=C(CCC#N)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(Cl)c2)n2c1CCC2
• InChI: InChI=1S/C22H20ClFN4O3/c1-12(5-3-9-25)26-22(31)20(29)18-13(2)19(28-10-4-6-17(18)28)21(30)27-14-7-8-16(24)15(23)11-14/h7-8,11H,1,3-6,10H2,2H3,(H,26,31)(H,27,30)
• InChIKey: ACZIJZJUUXLFTN-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 103.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.88
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134605009) is N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is C=C(CCC#N)NC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(Cl)c2)n2c1CCC2.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is ACZIJZJUUXLFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-12(5-3-9-25)26-22(31)20(29)18-13(2)19(28-10-4-6-17(18)28)21(30)27-14-7-8-16(24)15(23)11-14/h7-8,11H,1,3-6,10H2,2H3,(H,26,31)(H,27,30).

What are the key properties of N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-1-[2-(4-cyanobut-1-en-2-ylamino)-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134605009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).