5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

C30H23FN2O5S — CID 23826339

IUPAC5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)c3ccc(F)cc3)C2c2ccc(C#N)cc2)o1
InChIInChI=1S/C30H23FN2O5S/c1-16-13-14-39-28(16)24-23(27(34)22-12-3-17(2)38-22)25(19-6-4-18(15-32)5-7-19)33(26(24)30(36)37)29(35)20-8-10-21(31)11-9-20/h3-14,23-26H,1-2H3,(H,36,37)
InChIKeyJZLAVVOLJPFSNW-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.90
Rot. Bonds6

About 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23826339) has the molecular formula C30H23FN2O5S and a molecular weight of 542.59 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23826339
Molecular FormulaC30H23FN2O5S
Molecular Weight542.59 g/mol
Exact Mass542.13
IUPAC Name5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)c3ccc(F)cc3)C2c2ccc(C#N)cc2)o1
InChIInChI=1S/C30H23FN2O5S/c1-16-13-14-39-28(16)24-23(27(34)22-12-3-17(2)38-22)25(19-6-4-18(15-32)5-7-19)33(26(24)30(36)37)29(35)20-8-10-21(31)11-9-20/h3-14,23-26H,1-2H3,(H,36,37)
InChIKeyJZLAVVOLJPFSNW-UHFFFAOYSA-N
XLogP5.90
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23826339) is 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)c3ccc(F)cc3)C2c2ccc(C#N)cc2)o1.
What is the InChIKey of 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is JZLAVVOLJPFSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN2O5S/c1-16-13-14-39-28(16)24-23(27(34)22-12-3-17(2)38-22)25(19-6-4-18(15-32)5-7-19)33(26(24)30(36)37)29(35)20-8-10-21(31)11-9-20/h3-14,23-26H,1-2H3,(H,36,37).
What are the key properties of 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 542.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23826339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).