1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C25H25ClFN3O8S — CID 71238977

IUPAC1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCCN1S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C25H25ClFN3O8S/c26-15-9-13(5-6-16(15)27)11-28-12-14-20(10-19(31)22(32)21(14)24(28)34)39(37,38)30-8-2-3-17(30)23(33)29-7-1-4-18(29)25(35)36/h5-6,9-10,17-18,31-32H,1-4,7-8,11-12H2,(H,35,36)
InChIKeyCYMFKLVFBLOIDK-UHFFFAOYSA-N
MW582.01 g/mol
LogP2.28
Rot. Bonds6

About 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71238977) has the molecular formula C25H25ClFN3O8S and a molecular weight of 582.01 g/mol. Its IUPAC name is 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71238977
Molecular FormulaC25H25ClFN3O8S
Molecular Weight582.01 g/mol
Exact Mass581.10
IUPAC Name1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCCN1S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C25H25ClFN3O8S/c26-15-9-13(5-6-16(15)27)11-28-12-14-20(10-19(31)22(32)21(14)24(28)34)39(37,38)30-8-2-3-17(30)23(33)29-7-1-4-18(29)25(35)36/h5-6,9-10,17-18,31-32H,1-4,7-8,11-12H2,(H,35,36)
InChIKeyCYMFKLVFBLOIDK-UHFFFAOYSA-N
XLogP2.28
TPSA155.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.01
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 71238977) is 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)C1CCCN1S(=O)(=O)c1cc(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CYMFKLVFBLOIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O8S/c26-15-9-13(5-6-16(15)27)11-28-12-14-20(10-19(31)22(32)21(14)24(28)34)39(37,38)30-8-2-3-17(30)23(33)29-7-1-4-18(29)25(35)36/h5-6,9-10,17-18,31-32H,1-4,7-8,11-12H2,(H,35,36).
What are the key properties of 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 582.01 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71238977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).