1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

C28H24FN3O5S — CID 23737699

IUPAC1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)Nc3ccc(F)cc3)C2c2cccnc2)o1
InChIInChI=1S/C28H24FN3O5S/c1-15-11-13-38-26(15)22-21(25(33)20-10-5-16(2)37-20)23(17-4-3-12-30-14-17)32(24(22)27(34)35)28(36)31-19-8-6-18(29)7-9-19/h3-14,21-24H,1-2H3,(H,31,36)(H,34,35)
InChIKeyZIFBZZURISYBIA-UHFFFAOYSA-N
MW533.58 g/mol
LogP5.82
Rot. Bonds6

About 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid

1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (PubChem CID 23737699) has the molecular formula C28H24FN3O5S and a molecular weight of 533.58 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
PubChem CID23737699
Molecular FormulaC28H24FN3O5S
Molecular Weight533.58 g/mol
Exact Mass533.14
IUPAC Name1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)Nc3ccc(F)cc3)C2c2cccnc2)o1
InChIInChI=1S/C28H24FN3O5S/c1-15-11-13-38-26(15)22-21(25(33)20-10-5-16(2)37-20)23(17-4-3-12-30-14-17)32(24(22)27(34)35)28(36)31-19-8-6-18(29)7-9-19/h3-14,21-24H,1-2H3,(H,31,36)(H,34,35)
InChIKeyZIFBZZURISYBIA-UHFFFAOYSA-N
XLogP5.82
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid (CID 23737699) is 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is Cc1ccc(C(=O)C2C(c3sccc3C)C(C(=O)O)N(C(=O)Nc3ccc(F)cc3)C2c2cccnc2)o1.
What is the InChIKey of 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
The InChIKey is ZIFBZZURISYBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5S/c1-15-11-13-38-26(15)22-21(25(33)20-10-5-16(2)37-20)23(17-4-3-12-30-14-17)32(24(22)27(34)35)28(36)31-19-8-6-18(29)7-9-19/h3-14,21-24H,1-2H3,(H,31,36)(H,34,35).
What are the key properties of 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid?
1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid has a molecular weight of 533.58 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)carbamoyl]-4-(5-methylfuran-2-carbonyl)-3-(3-methylthiophen-2-yl)-5-pyridin-3-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 23737699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).