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

C23H23F3N4O6S — CID 66918404

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C23H23F3N4O6S/c1-30-10-13(9-29-30)12-3-4-16(15(5-12)23(24,25)26)37(34,35)14-6-18(36-2)22(7-14,20(32)33)17-8-21(17,11-27)19(28)31/h3-5,9-10,14,17-18H,6-8H2,1-2H3,(H2,28,31)(H,32,33)/t14-,17?,18+,21?,22+/m0/s1
InChIKeyGNBVGOHXVFXUBY-SNTZJRJRSA-N
MW540.52 g/mol
LogP2.14
Rot. Bonds7

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

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918404) has the molecular formula C23H23F3N4O6S and a molecular weight of 540.52 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918404
Molecular FormulaC23H23F3N4O6S
Molecular Weight540.52 g/mol
Exact Mass540.13
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)cc2C(F)(F)F)C[C@@]1(C(=O)O)C1CC1(C#N)C(N)=O
InChIInChI=1S/C23H23F3N4O6S/c1-30-10-13(9-29-30)12-3-4-16(15(5-12)23(24,25)26)37(34,35)14-6-18(36-2)22(7-14,20(32)33)17-8-21(17,11-27)19(28)31/h3-5,9-10,14,17-18H,6-8H2,1-2H3,(H2,28,31)(H,32,33)/t14-,17?,18+,21?,22+/m0/s1
InChIKeyGNBVGOHXVFXUBY-SNTZJRJRSA-N
XLogP2.14
TPSA165.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918404) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-c3cnn(C)c3)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-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is GNBVGOHXVFXUBY-SNTZJRJRSA-N. The full InChI is InChI=1S/C23H23F3N4O6S/c1-30-10-13(9-29-30)12-3-4-16(15(5-12)23(24,25)26)37(34,35)14-6-18(36-2)22(7-14,20(32)33)17-8-21(17,11-27)19(28)31/h3-5,9-10,14,17-18H,6-8H2,1-2H3,(H2,28,31)(H,32,33)/t14-,17?,18+,21?,22+/m0/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 540.52 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).