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

C25H27F3N4O7S — CID 66918420

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCOCCn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](OC)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H27F3N4O7S/c1-38-6-5-32-12-15(11-31-32)14-3-4-18(17(7-14)25(26,27)28)40(36,37)16-8-20(39-2)24(9-16,22(34)35)19-10-23(19,13-29)21(30)33/h3-4,7,11-12,16,19-20H,5-6,8-10H2,1-2H3,(H2,30,33)(H,34,35)/t16-,19?,20+,23?,24+/m0/s1
InChIKeyOALHFYBEQDDFSG-VAOQCDGPSA-N
MW584.57 g/mol
LogP2.25
Rot. Bonds10

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

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918420) has the molecular formula C25H27F3N4O7S and a molecular weight of 584.57 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918420
Molecular FormulaC25H27F3N4O7S
Molecular Weight584.57 g/mol
Exact Mass584.16
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCOCCn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](OC)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H27F3N4O7S/c1-38-6-5-32-12-15(11-31-32)14-3-4-18(17(7-14)25(26,27)28)40(36,37)16-8-20(39-2)24(9-16,22(34)35)19-10-23(19,13-29)21(30)33/h3-4,7,11-12,16,19-20H,5-6,8-10H2,1-2H3,(H2,30,33)(H,34,35)/t16-,19?,20+,23?,24+/m0/s1
InChIKeyOALHFYBEQDDFSG-VAOQCDGPSA-N
XLogP2.25
TPSA174.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.57
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid with MolForge

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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-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918420) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-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-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is COCCn1cc(-c2ccc(S(=O)(=O)[C@H]3C[C@@H](OC)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(C(F)(F)F)c2)cn1.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is OALHFYBEQDDFSG-VAOQCDGPSA-N. The full InChI is InChI=1S/C25H27F3N4O7S/c1-38-6-5-32-12-15(11-31-32)14-3-4-18(17(7-14)25(26,27)28)40(36,37)16-8-20(39-2)24(9-16,22(34)35)19-10-23(19,13-29)21(30)33/h3-4,7,11-12,16,19-20H,5-6,8-10H2,1-2H3,(H2,30,33)(H,34,35)/t16-,19?,20+,23?,24+/m0/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-methoxy-4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 584.57 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-(2-methoxyethyl)pyrazol-4-yl]-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).