(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C28H25F5N4O6S — CID 66918474

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C28H25F5N4O6S/c1-14-6-16(4-5-36-14)15-2-3-20(18(7-15)28(31,32)33)44(42,43)17-8-19(22(38)37-12-26(29,30)13-37)27(9-17,24(40)41)21-10-25(21,11-34)23(35)39/h2-7,17,19,21H,8-10,12-13H2,1H3,(H2,35,39)(H,40,41)/t17-,19+,21?,25?,27+/m1/s1
InChIKeySNRLXSQWXCRZEJ-ZKPVSZLBSA-N
MW640.59 g/mol
LogP3.19
Rot. Bonds7

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 66918474) has the molecular formula C28H25F5N4O6S and a molecular weight of 640.59 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID66918474
Molecular FormulaC28H25F5N4O6S
Molecular Weight640.59 g/mol
Exact Mass640.14
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C28H25F5N4O6S/c1-14-6-16(4-5-36-14)15-2-3-20(18(7-15)28(31,32)33)44(42,43)17-8-19(22(38)37-12-26(29,30)13-37)27(9-17,24(40)41)21-10-25(21,11-34)23(35)39/h2-7,17,19,21H,8-10,12-13H2,1H3,(H2,35,39)(H,40,41)/t17-,19+,21?,25?,27+/m1/s1
InChIKeySNRLXSQWXCRZEJ-ZKPVSZLBSA-N
XLogP3.19
TPSA171.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 66918474) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is Cc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is SNRLXSQWXCRZEJ-ZKPVSZLBSA-N. The full InChI is InChI=1S/C28H25F5N4O6S/c1-14-6-16(4-5-36-14)15-2-3-20(18(7-15)28(31,32)33)44(42,43)17-8-19(22(38)37-12-26(29,30)13-37)27(9-17,24(40)41)21-10-25(21,11-34)23(35)39/h2-7,17,19,21H,8-10,12-13H2,1H3,(H2,35,39)(H,40,41)/t17-,19+,21?,25?,27+/m1/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-2-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 640.59 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 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-(3,3-difluoroazetidine-1-carbonyl)-4-[4-(2-methyl-4-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).