N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C22H23ClFN6O3+ — CID 148543714

About N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide

N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 148543714) has the molecular formula C22H23ClFN6O3+ and a molecular weight of 473.92 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 148543714
• Molecular Formula: C22H23ClFN6O3+
• Molecular Weight: 473.92 g/mol
• Exact Mass: 473.15
• IUPAC Name: N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(C3=C[NH2+]NN3)CC2)c2n(c1C(=O)Nc1cc(Cl)ccc1F)CCC2
• InChI: InChI=1S/C22H22ClFN6O3/c1-11-17(19(31)21(33)27-22(6-7-22)16-10-25-29-28-16)15-3-2-8-30(15)18(11)20(32)26-14-9-12(23)4-5-13(14)24/h4-5,9-10,25,28-29H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)/p+1
• InChIKey: MSRKHIOQIRBNJI-UHFFFAOYSA-O
• XLogP: 1.05
• TPSA: 120.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.92
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 148543714) is N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The canonical SMILES for N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(C3=C[NH2+]NN3)CC2)c2n(c1C(=O)Nc1cc(Cl)ccc1F)CCC2.

What is the InChIKey of N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The InChIKey is MSRKHIOQIRBNJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22ClFN6O3/c1-11-17(19(31)21(33)27-22(6-7-22)16-10-25-29-28-16)15-3-2-8-30(15)18(11)20(32)26-14-9-12(23)4-5-13(14)24/h4-5,9-10,25,28-29H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)/p+1.

What are the key properties of N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 473.92 g/mol, XLogP of 1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-fluorophenyl)-1-[2-[[1-(2,3-dihydro-1H-triazol-1-ium-4-yl)cyclopropyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 148543714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).