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

C24H21FN6O3 — CID 134599097

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

N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134599097) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134599097
• Molecular Formula: C24H21FN6O3
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.17
• IUPAC Name: N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: C#Cc1cc(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)c1
• InChI: InChI=1S/C24H21FN6O3/c1-3-14-9-15(25)11-16(10-14)27-22(33)20-13(2)19(17-5-4-8-31(17)20)21(32)23(34)28-24(6-7-24)18-12-26-30-29-18/h1,9-12H,4-8H2,2H3,(H,27,33)(H,28,34)(H,26,29,30)
• InChIKey: KGWXYGZSXKUJMI-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134599097) is N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is C#Cc1cc(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn[nH]n4)CC3)c3n2CCC3)c1.

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

The InChIKey is KGWXYGZSXKUJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-3-14-9-15(25)11-16(10-14)27-22(33)20-13(2)19(17-5-4-8-31(17)20)21(32)23(34)28-24(6-7-24)18-12-26-30-29-18/h1,9-12H,4-8H2,2H3,(H,27,33)(H,28,34)(H,26,29,30).

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

N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 460.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethynyl-5-fluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 134599097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).