(2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C24H25F3N4O2 — CID 89014268

About (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 89014268) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
• PubChem CID: 89014268
• Molecular Formula: C24H25F3N4O2
• Molecular Weight: 458.48 g/mol
• Exact Mass: 458.19
• IUPAC Name: (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
• SMILES: C#CC1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H25F3N4O2/c1-2-17-7-10-20(13-28)30(17)23(33)21(29)15-11-18-8-9-19(12-15)31(18)22(32)14-3-5-16(6-4-14)24(25,26)27/h1,3-6,15,17-21H,7-12,29H2/t15?,17?,18?,19?,20-,21-/m0/s1
• InChIKey: GNAJTJTVCYELRO-COXKKARESA-N
• XLogP: 2.93
• TPSA: 90.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.48
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?

The IUPAC name of (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 89014268) is (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?

The canonical SMILES for (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#CC1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?

The InChIKey is GNAJTJTVCYELRO-COXKKARESA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-2-17-7-10-20(13-28)30(17)23(33)21(29)15-11-18-8-9-19(12-15)31(18)22(32)14-3-5-16(6-4-14)24(25,26)27/h1,3-6,15,17-21H,7-12,29H2/t15?,17?,18?,19?,20-,21-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?

(2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 458.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-amino-2-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 89014268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).