5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

C29H33FN2O6S — CID 123940816

About 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid

5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (PubChem CID 123940816) has the molecular formula C29H33FN2O6S and a molecular weight of 556.66 g/mol. Its IUPAC name is 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• PubChem CID: 123940816
• Molecular Formula: C29H33FN2O6S
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.20
• IUPAC Name: 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
• SMILES: CCN1CCC(CC(C)=CC(=O)Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OCC2CC32)C1
• InChI: InChI=1S/C29H33FN2O6S/c1-3-32-9-8-18(15-32)10-17(2)11-22(33)13-19-12-21(30)4-7-26(19)39(36,37)31-25-6-5-23-24-14-20(24)16-38-28(23)27(25)29(34)35/h4-7,11-12,18,20,24,31H,3,8-10,13-16H2,1-2H3,(H,34,35)
• InChIKey: HZNCZSYJXVEDRP-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The IUPAC name of 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid (CID 123940816) is 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid.

What is the SMILES notation for 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The canonical SMILES for 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is CCN1CCC(CC(C)=CC(=O)Cc2cc(F)ccc2S(=O)(=O)Nc2ccc3c(c2C(=O)O)OCC2CC32)C1.

What is the InChIKey of 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

The InChIKey is HZNCZSYJXVEDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O6S/c1-3-32-9-8-18(15-32)10-17(2)11-22(33)13-19-12-21(30)4-7-26(19)39(36,37)31-25-6-5-23-24-14-20(24)16-38-28(23)27(25)29(34)35/h4-7,11-12,18,20,24,31H,3,8-10,13-16H2,1-2H3,(H,34,35).

What are the key properties of 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid?

5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid has a molecular weight of 556.66 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[5-(1-ethylpyrrolidin-3-yl)-4-methyl-2-oxopent-3-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid is sourced from PubChem (CID 123940816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).