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

C22H20ClFN6O4 — CID 134285151

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285151) has the molecular formula C22H20ClFN6O4 and a molecular weight of 486.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285151
• Molecular Formula: C22H20ClFN6O4
• Molecular Weight: 486.89 g/mol
• Exact Mass: 486.12
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)COC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2
• InChI: InChI=1S/C22H20ClFN6O4/c1-11-17(19(31)21(33)27-22(9-34-10-22)16-8-25-29-28-16)15-3-2-6-30(15)18(11)20(32)26-12-4-5-14(24)13(23)7-12/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,26,32)(H,27,33)(H,25,28,29)
• InChIKey: CFYUTDNAWDWFBA-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 131.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.89
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285151) is N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)COC2)c2n(c1C(=O)Nc1ccc(F)c(Cl)c1)CCC2.

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

The InChIKey is CFYUTDNAWDWFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O4/c1-11-17(19(31)21(33)27-22(9-34-10-22)16-8-25-29-28-16)15-3-2-6-30(15)18(11)20(32)26-12-4-5-14(24)13(23)7-12/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,26,32)(H,27,33)(H,25,28,29).

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

N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 486.89 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[3-(2H-triazol-4-yl)oxetan-3-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134285151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).