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

C31H25FN2O5S — CID 23885166

IUPAC5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)c3ccc(F)cc3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C31H25FN2O5S/c1-17-14-15-40-28(17)25-24(27(35)23-13-4-18(2)39-23)26(20-7-5-19(16-33)6-8-20)34(31(25,3)30(37)38)29(36)21-9-11-22(32)12-10-21/h4-15,24-26H,1-3H3,(H,37,38)
InChIKeyKRPWSWNBZBOEBP-UHFFFAOYSA-N
MW556.62 g/mol
LogP6.29
Rot. Bonds6

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

5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23885166) has the molecular formula C31H25FN2O5S and a molecular weight of 556.62 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23885166
Molecular FormulaC31H25FN2O5S
Molecular Weight556.62 g/mol
Exact Mass556.15
IUPAC Name5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)c3ccc(F)cc3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C31H25FN2O5S/c1-17-14-15-40-28(17)25-24(27(35)23-13-4-18(2)39-23)26(20-7-5-19(16-33)6-8-20)34(31(25,3)30(37)38)29(36)21-9-11-22(32)12-10-21/h4-15,24-26H,1-3H3,(H,37,38)
InChIKeyKRPWSWNBZBOEBP-UHFFFAOYSA-N
XLogP6.29
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 56.29
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)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23885166) is 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-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)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3ccc(C#N)cc3)N(C(=O)c3ccc(F)cc3)C(C)(C(=O)O)C2c2sccc2C)o1.
What is the InChIKey of 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is KRPWSWNBZBOEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O5S/c1-17-14-15-40-28(17)25-24(27(35)23-13-4-18(2)39-23)26(20-7-5-19(16-33)6-8-20)34(31(25,3)30(37)38)29(36)21-9-11-22(32)12-10-21/h4-15,24-26H,1-3H3,(H,37,38).
What are the key properties of 5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-1-(4-fluorobenzoyl)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 556.62 g/mol, XLogP of 6.29, 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)-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23885166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).