6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C23H24F3N5O5 — CID 71285317

About 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 71285317) has the molecular formula C23H24F3N5O5 and a molecular weight of 507.47 g/mol. Its IUPAC name is 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 71285317
• Molecular Formula: C23H24F3N5O5
• Molecular Weight: 507.47 g/mol
• Exact Mass: 507.17
• IUPAC Name: 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CC[C@H](N=[N+]=[N-])[C@H]3C2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H23N5O3.C2HF3O2/c1-2-12-9-16(21(28)29)20(27)23-19(12)13-3-6-15(7-4-13)26-10-14-5-8-18(24-25-22)17(14)11-26;3-2(4,5)1(6)7/h3-4,6-7,9,14,17-18H,2,5,8,10-11H2,1H3,(H,23,27)(H,28,29);(H,6,7)/t14-,17+,18+;/m1./s1
• InChIKey: STDCKDVXUWYAJR-CVLULELNSA-N
• XLogP: 4.46
• TPSA: 159.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.47
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 71285317) is 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N2C[C@H]3CC[C@H](N=[N+]=[N-])[C@H]3C2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is STDCKDVXUWYAJR-CVLULELNSA-N. The full InChI is InChI=1S/C21H23N5O3.C2HF3O2/c1-2-12-9-16(21(28)29)20(27)23-19(12)13-3-6-15(7-4-13)26-10-14-5-8-18(24-25-22)17(14)11-26;3-2(4,5)1(6)7/h3-4,6-7,9,14,17-18H,2,5,8,10-11H2,1H3,(H,23,27)(H,28,29);(H,6,7)/t14-,17+,18+;/m1./s1.

What are the key properties of 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 507.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aR,4S,6aS)-4-azido-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71285317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).