N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide

C20H16F3N7O3 — CID 155082243

About N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide

N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide (PubChem CID 155082243) has the molecular formula C20H16F3N7O3 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
• PubChem CID: 155082243
• Molecular Formula: C20H16F3N7O3
• Molecular Weight: 459.39 g/mol
• Exact Mass: 459.13
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide
• SMILES: Cc1c(C(=O)C(=O)N[C@H](c2cn[nH]n2)C(F)F)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1
• InChI: InChI=1S/C20H16F3N7O3/c1-9-12(17(31)20(33)27-15(18(22)23)14-7-25-29-28-14)8-30(2)16(9)19(32)26-11-3-4-13(21)10(5-11)6-24/h3-5,7-8,15,18H,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)/t15-/m1/s1
• InChIKey: LANWOMGBDXLNOF-OAHLLOKOSA-N
• XLogP: 2.02
• TPSA: 145.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.39
LogP ≤ 5	2.02
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-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide (CID 155082243) is N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)N[C@H](c2cn[nH]n2)C(F)F)cn(C)c1C(=O)Nc1ccc(F)c(C#N)c1.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?

The InChIKey is LANWOMGBDXLNOF-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H16F3N7O3/c1-9-12(17(31)20(33)27-15(18(22)23)14-7-25-29-28-14)8-30(2)16(9)19(32)26-11-3-4-13(21)10(5-11)6-24/h3-5,7-8,15,18H,1-2H3,(H,26,32)(H,27,33)(H,25,28,29)/t15-/m1/s1.

What are the key properties of N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide?

N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide has a molecular weight of 459.39 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-4-[2-[[(1R)-2,2-difluoro-1-(2H-triazol-4-yl)ethyl]amino]-2-oxoacetyl]-1,3-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 155082243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).