5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

C31H26FN3O5S — CID 23762338

IUPAC5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-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)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C31H26FN3O5S/c1-17-14-15-41-28(17)25-24(27(36)23-13-4-18(2)40-23)26(20-7-5-19(16-33)6-8-20)35(31(25,3)29(37)38)30(39)34-22-11-9-21(32)10-12-22/h4-15,24-26H,1-3H3,(H,34,39)(H,37,38)
InChIKeyKYIPBTQESRYGMD-UHFFFAOYSA-N
MW571.63 g/mol
LogP6.68
Rot. Bonds6

About 5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid

5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 23762338) has the molecular formula C31H26FN3O5S and a molecular weight of 571.63 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID23762338
Molecular FormulaC31H26FN3O5S
Molecular Weight571.63 g/mol
Exact Mass571.16
IUPAC Name5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-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)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2sccc2C)o1
InChIInChI=1S/C31H26FN3O5S/c1-17-14-15-41-28(17)25-24(27(36)23-13-4-18(2)40-23)26(20-7-5-19(16-33)6-8-20)35(31(25,3)29(37)38)30(39)34-22-11-9-21(32)10-12-22/h4-15,24-26H,1-3H3,(H,34,39)(H,37,38)
InChIKeyKYIPBTQESRYGMD-UHFFFAOYSA-N
XLogP6.68
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.63
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-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-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid (CID 23762338) is 5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-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-fluorophenyl)carbamoyl]-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-fluorophenyl)carbamoyl]-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)Nc3ccc(F)cc3)C(C)(C(=O)O)C2c2sccc2C)o1.
What is the InChIKey of 5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is KYIPBTQESRYGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O5S/c1-17-14-15-41-28(17)25-24(27(36)23-13-4-18(2)40-23)26(20-7-5-19(16-33)6-8-20)35(31(25,3)29(37)38)30(39)34-22-11-9-21(32)10-12-22/h4-15,24-26H,1-3H3,(H,34,39)(H,37,38).
What are the key properties of 5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid?
5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 571.63 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-1-[(4-fluorophenyl)carbamoyl]-2-methyl-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23762338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).