(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

C21H22ClF2N3O5S — CID 68791331

IUPAC(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)O)[C@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)cn1
InChIInChI=1S/C21H22ClF2N3O5S/c1-26-10-13(9-25-26)12-2-3-18(17(22)6-12)33(31,32)14-7-15(16(8-14)20(29)30)19(28)27-5-4-21(23,24)11-27/h2-3,6,9-10,14-16H,4-5,7-8,11H2,1H3,(H,29,30)/t14-,15-,16-/m1/s1
InChIKeyMHALMGQIQJZZRY-BZUAXINKSA-N
MW501.94 g/mol
LogP2.86
Rot. Bonds5

About (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 68791331) has the molecular formula C21H22ClF2N3O5S and a molecular weight of 501.94 g/mol. Its IUPAC name is (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID68791331
Molecular FormulaC21H22ClF2N3O5S
Molecular Weight501.94 g/mol
Exact Mass501.09
IUPAC Name(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)O)[C@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)cn1
InChIInChI=1S/C21H22ClF2N3O5S/c1-26-10-13(9-25-26)12-2-3-18(17(22)6-12)33(31,32)14-7-15(16(8-14)20(29)30)19(28)27-5-4-21(23,24)11-27/h2-3,6,9-10,14-16H,4-5,7-8,11H2,1H3,(H,29,30)/t14-,15-,16-/m1/s1
InChIKeyMHALMGQIQJZZRY-BZUAXINKSA-N
XLogP2.86
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 68791331) is (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is Cn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](C(=O)O)[C@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)cn1.
What is the InChIKey of (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is MHALMGQIQJZZRY-BZUAXINKSA-N. The full InChI is InChI=1S/C21H22ClF2N3O5S/c1-26-10-13(9-25-26)12-2-3-18(17(22)6-12)33(31,32)14-7-15(16(8-14)20(29)30)19(28)27-5-4-21(23,24)11-27/h2-3,6,9-10,14-16H,4-5,7-8,11H2,1H3,(H,29,30)/t14-,15-,16-/m1/s1.
What are the key properties of (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 501.94 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 68791331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).