(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C22H19F4N3O4S — CID 68500154

IUPAC(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19F4N3O4S/c1-13-10-20(29(27-13)15-8-6-14(23)7-9-15)28-12-16(11-18(28)21(30)31)34(32,33)19-5-3-2-4-17(19)22(24,25)26/h2-10,16,18H,11-12H2,1H3,(H,30,31)/t16-,18+/m1/s1
InChIKeyYNFQPPNROVWEQC-AEFFLSMTSA-N
MW497.47 g/mol
LogP3.84
Rot. Bonds5

About (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 68500154) has the molecular formula C22H19F4N3O4S and a molecular weight of 497.47 g/mol. Its IUPAC name is (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID68500154
Molecular FormulaC22H19F4N3O4S
Molecular Weight497.47 g/mol
Exact Mass497.10
IUPAC Name(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)O)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C22H19F4N3O4S/c1-13-10-20(29(27-13)15-8-6-14(23)7-9-15)28-12-16(11-18(28)21(30)31)34(32,33)19-5-3-2-4-17(19)22(24,25)26/h2-10,16,18H,11-12H2,1H3,(H,30,31)/t16-,18+/m1/s1
InChIKeyYNFQPPNROVWEQC-AEFFLSMTSA-N
XLogP3.84
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770611
ethyl (2S,4R)-1-(5-methyl-2-phenylpyrazol-3-yl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771010
(2S,4R)-4-(benzenesulfonyl)-1-[5-methyl-2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxylic acid
CID 66770645
1-[3-cyclopropyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 87142939
methyl (4R)-1-[2-(2,6-dimethyl-4-pyridinyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66770514
(2R,4R)-1-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66771378
(2S,4R)-1-[2-(4-chlorophenyl)-5-methylpyrazol-3-yl]-N-(1-cyanocyclopropyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46946227
methyl 1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66770731
methyl (2R,4R)-1-[2-(3-acetamidophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771276
(2S,4R)-N-(1-cyanocyclopropyl)-1-[5-methyl-2-(2-methyl-4-pyridinyl)pyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 66770529
1-(3-chloro-4-fluorophenyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 66770864
(2S,4R)-N-(1-cyanocyclopropyl)-1-[2-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 46945224

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 68500154) is (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1cc(N2C[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C[C@H]2C(=O)O)n(-c2ccc(F)cc2)n1.
What is the InChIKey of (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is YNFQPPNROVWEQC-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H19F4N3O4S/c1-13-10-20(29(27-13)15-8-6-14(23)7-9-15)28-12-16(11-18(28)21(30)31)34(32,33)19-5-3-2-4-17(19)22(24,25)26/h2-10,16,18H,11-12H2,1H3,(H,30,31)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 497.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68500154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).