N-(3-cyano-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

C26H25F2N7O3 — CID 161064296

About N-(3-cyano-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-cyano-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 161064296) has the molecular formula C26H25F2N7O3 and a molecular weight of 521.53 g/mol. Its IUPAC name is N-(3-cyano-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-cyano-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: 161064296
• Molecular Formula: C26H25F2N7O3
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-(3-cyano-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: Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn(C)nn4)CC(F)(F)C3)n3c2CCC3)cc1C#N
• InChI: InChI=1S/C26H25F2N7O3/c1-14-6-7-17(9-16(14)10-29)30-23(37)20-15(2)21(35-8-4-5-18(20)35)22(36)24(38)31-25(12-26(27,28)13-25)19-11-34(3)33-32-19/h6-7,9,11H,4-5,8,12-13H2,1-3H3,(H,30,37)(H,31,38)
• InChIKey: UNLSVUPXOFZVTP-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-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-cyano-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 161064296) is N-(3-cyano-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-cyano-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-cyano-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 Cc1ccc(NC(=O)c2c(C)c(C(=O)C(=O)NC3(c4cn(C)nn4)CC(F)(F)C3)n3c2CCC3)cc1C#N.

What is the InChIKey of N-(3-cyano-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 UNLSVUPXOFZVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N7O3/c1-14-6-7-17(9-16(14)10-29)30-23(37)20-15(2)21(35-8-4-5-18(20)35)22(36)24(38)31-25(12-26(27,28)13-25)19-11-34(3)33-32-19/h6-7,9,11H,4-5,8,12-13H2,1-3H3,(H,30,37)(H,31,38).

What are the key properties of N-(3-cyano-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-cyano-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 521.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-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 161064296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).