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

C22H20F2N6O3 — CID 134285272

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

N-(2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 134285272) has the molecular formula C22H20F2N6O3 and a molecular weight of 454.44 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 134285272
• Molecular Formula: C22H20F2N6O3
• Molecular Weight: 454.44 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-(2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)cc1F)CCC2
• InChI: InChI=1S/C22H20F2N6O3/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)26-14-5-4-12(23)9-13(14)24/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29)
• InChIKey: SGGGOEBCZOCPTC-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 121.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.44
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 134285272) is N-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-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-(2,4-difluorophenyl)-2-methyl-1-[2-oxo-2-[[1-(2H-triazol-4-yl)cyclopropyl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)NC2(c3cn[nH]n3)CC2)c2n(c1C(=O)Nc1ccc(F)cc1F)CCC2.

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

The InChIKey is SGGGOEBCZOCPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3/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)26-14-5-4-12(23)9-13(14)24/h4-5,9-10H,2-3,6-8H2,1H3,(H,26,32)(H,27,33)(H,25,28,29).

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

N-(2,4-difluorophenyl)-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 454.44 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-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 134285272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).