(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C22H21F3N4O6S — CID 66918689

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3ccn[nH]3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C22H21F3N4O6S/c1-35-17-7-12(8-21(17,19(31)32)16-9-20(16,10-26)18(27)30)36(33,34)15-3-2-11(14-4-5-28-29-14)6-13(15)22(23,24)25/h2-6,12,16-17H,7-9H2,1H3,(H2,27,30)(H,28,29)(H,31,32)/t12-,16?,17+,20?,21+/m0/s1
InChIKeyWLUDCWDQVVTSAZ-JDKOWFBASA-N
MW526.49 g/mol
LogP2.13
Rot. Bonds7

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918689) has the molecular formula C22H21F3N4O6S and a molecular weight of 526.49 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918689
Molecular FormulaC22H21F3N4O6S
Molecular Weight526.49 g/mol
Exact Mass526.11
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3ccn[nH]3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C22H21F3N4O6S/c1-35-17-7-12(8-21(17,19(31)32)16-9-20(16,10-26)18(27)30)36(33,34)15-3-2-11(14-4-5-28-29-14)6-13(15)22(23,24)25/h2-6,12,16-17H,7-9H2,1H3,(H2,27,30)(H,28,29)(H,31,32)/t12-,16?,17+,20?,21+/m0/s1
InChIKeyWLUDCWDQVVTSAZ-JDKOWFBASA-N
XLogP2.13
TPSA176.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918689) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3ccn[nH]3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is WLUDCWDQVVTSAZ-JDKOWFBASA-N. The full InChI is InChI=1S/C22H21F3N4O6S/c1-35-17-7-12(8-21(17,19(31)32)16-9-20(16,10-26)18(27)30)36(33,34)15-3-2-11(14-4-5-28-29-14)6-13(15)22(23,24)25/h2-6,12,16-17H,7-9H2,1H3,(H2,27,30)(H,28,29)(H,31,32)/t12-,16?,17+,20?,21+/m0/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 526.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1H-pyrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).