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

C21H18F4N4O3 — CID 155177178

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

N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 155177178) has the molecular formula C21H18F4N4O3 and a molecular weight of 450.39 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• PubChem CID: 155177178
• Molecular Formula: C21H18F4N4O3
• Molecular Weight: 450.39 g/mol
• Exact Mass: 450.13
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
• SMILES: Cc1c(C(=O)C(=O)N[C@@H](C)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(C#N)c1)CCC2
• InChI: InChI=1S/C21H18F4N4O3/c1-10-16(18(30)20(32)27-11(2)21(23,24)25)15-4-3-7-29(15)17(10)19(31)28-13-5-6-14(22)12(8-13)9-26/h5-6,8,11H,3-4,7H2,1-2H3,(H,27,32)(H,28,31)/t11-/m0/s1
• InChIKey: YTZKUSUSECGQDH-NSHDSACASA-N
• XLogP: 3.26
• TPSA: 103.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.39
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (CID 155177178) is N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

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

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is Cc1c(C(=O)C(=O)N[C@@H](C)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(C#N)c1)CCC2.

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

The InChIKey is YTZKUSUSECGQDH-NSHDSACASA-N. The full InChI is InChI=1S/C21H18F4N4O3/c1-10-16(18(30)20(32)27-11(2)21(23,24)25)15-4-3-7-29(15)17(10)19(31)28-13-5-6-14(22)12(8-13)9-26/h5-6,8,11H,3-4,7H2,1-2H3,(H,27,32)(H,28,31)/t11-/m0/s1.

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

N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 450.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 155177178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).