N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

C25H24F4N6O3 — CID 161064295

About N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide

N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (PubChem CID 161064295) has the molecular formula C25H24F4N6O3 and a molecular weight of 532.50 g/mol. Its IUPAC name is N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• PubChem CID: 161064295
• Molecular Formula: C25H24F4N6O3
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.18
• IUPAC Name: N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
• SMILES: Cc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn(C)nn4)CC(F)(F)C3)n3c2CCC3)cc1F
• InChI: InChI=1S/C25H24F4N6O3/c1-12-15(26)7-14(8-16(12)27)30-22(37)19-13(2)20(35-6-4-5-17(19)35)21(36)23(38)31-24(10-25(28,29)11-24)18-9-34(3)33-32-18/h7-9H,4-6,10-11H2,1-3H3,(H,30,37)(H,31,38)
• InChIKey: ORBTVKJOWMSZHI-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 110.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The IUPAC name of N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide (CID 161064295) is N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide.

What is the SMILES notation for N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The canonical SMILES for N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is Cc1c(F)cc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn(C)nn4)CC(F)(F)C3)n3c2CCC3)cc1F.

What is the InChIKey of N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

The InChIKey is ORBTVKJOWMSZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O3/c1-12-15(26)7-14(8-16(12)27)30-22(37)19-13(2)20(35-6-4-5-17(19)35)21(36)23(38)31-24(10-25(28,29)11-24)18-9-34(3)33-32-18/h7-9H,4-6,10-11H2,1-3H3,(H,30,37)(H,31,38).

What are the key properties of N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide?

N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide has a molecular weight of 532.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluoro-4-methylphenyl)-3-[2-[[3,3-difluoro-1-(1-methyltriazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide is sourced from PubChem (CID 161064295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).