(1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C23H24F2N2O5S — CID 68794644

IUPAC(1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCc1cc(-c2cccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)O)[C@H](C(=O)N4CCC(F)(F)C4)C3)c2)ccn1
InChIInChI=1S/C23H24F2N2O5S/c1-14-9-16(5-7-26-14)15-3-2-4-17(10-15)33(31,32)18-11-19(20(12-18)22(29)30)21(28)27-8-6-23(24,25)13-27/h2-5,7,9-10,18-20H,6,8,11-13H2,1H3,(H,29,30)/t18-,19-,20-/m1/s1
InChIKeyNIIKAILSZTUFNO-VAMGGRTRSA-N
MW478.52 g/mol
LogP3.18
Rot. Bonds5

About (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 68794644) has the molecular formula C23H24F2N2O5S and a molecular weight of 478.52 g/mol. Its IUPAC name is (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID68794644
Molecular FormulaC23H24F2N2O5S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Name(1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCc1cc(-c2cccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)O)[C@H](C(=O)N4CCC(F)(F)C4)C3)c2)ccn1
InChIInChI=1S/C23H24F2N2O5S/c1-14-9-16(5-7-26-14)15-3-2-4-17(10-15)33(31,32)18-11-19(20(12-18)22(29)30)21(28)27-8-6-23(24,25)13-27/h2-5,7,9-10,18-20H,6,8,11-13H2,1H3,(H,29,30)/t18-,19-,20-/m1/s1
InChIKeyNIIKAILSZTUFNO-VAMGGRTRSA-N
XLogP3.18
TPSA104.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 68794644) is (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is Cc1cc(-c2cccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)O)[C@H](C(=O)N4CCC(F)(F)C4)C3)c2)ccn1.
What is the InChIKey of (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is NIIKAILSZTUFNO-VAMGGRTRSA-N. The full InChI is InChI=1S/C23H24F2N2O5S/c1-14-9-16(5-7-26-14)15-3-2-4-17(10-15)33(31,32)18-11-19(20(12-18)22(29)30)21(28)27-8-6-23(24,25)13-27/h2-5,7,9-10,18-20H,6,8,11-13H2,1H3,(H,29,30)/t18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 478.52 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-[3-(2-methyl-4-pyridinyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68794644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).