(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

C28H27ClF2N4O6S — CID 66918910

IUPAC(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CCC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(Cl)c2)ccn1
InChIInChI=1S/C28H27ClF2N4O6S/c1-15-8-17(4-6-34-15)16-2-3-21(20(29)9-16)42(40,41)18-10-19(23(36)35-7-5-27(30,31)14-35)28(11-18,25(38)39)22-12-26(22,13-32)24(33)37/h2-4,6,8-9,18-19,22H,5,7,10-12,14H2,1H3,(H2,33,37)(H,38,39)/t18-,19+,22?,26?,28+/m1/s1
InChIKeyANFOSXKRICCMGV-LUTZXLKOSA-N
MW621.06 g/mol
LogP3.22
Rot. Bonds7

About (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 66918910) has the molecular formula C28H27ClF2N4O6S and a molecular weight of 621.06 g/mol. Its IUPAC name is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID66918910
Molecular FormulaC28H27ClF2N4O6S
Molecular Weight621.06 g/mol
Exact Mass620.13
IUPAC Name(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
SMILESCc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CCC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(Cl)c2)ccn1
InChIInChI=1S/C28H27ClF2N4O6S/c1-15-8-17(4-6-34-15)16-2-3-21(20(29)9-16)42(40,41)18-10-19(23(36)35-7-5-27(30,31)14-35)28(11-18,25(38)39)22-12-26(22,13-32)24(33)37/h2-4,6,8-9,18-19,22H,5,7,10-12,14H2,1H3,(H2,33,37)(H,38,39)/t18-,19+,22?,26?,28+/m1/s1
InChIKeyANFOSXKRICCMGV-LUTZXLKOSA-N
XLogP3.22
TPSA171.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.06
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid (CID 66918910) is (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is Cc1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)N4CCC(F)(F)C4)[C@](C(=O)O)(C4CC4(C#N)C(N)=O)C3)c(Cl)c2)ccn1.
What is the InChIKey of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is ANFOSXKRICCMGV-LUTZXLKOSA-N. The full InChI is InChI=1S/C28H27ClF2N4O6S/c1-15-8-17(4-6-34-15)16-2-3-21(20(29)9-16)42(40,41)18-10-19(23(36)35-7-5-27(30,31)14-35)28(11-18,25(38)39)22-12-26(22,13-32)24(33)37/h2-4,6,8-9,18-19,22H,5,7,10-12,14H2,1H3,(H2,33,37)(H,38,39)/t18-,19+,22?,26?,28+/m1/s1.
What are the key properties of (1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-1-(2-carbamoyl-2-cyanocyclopropyl)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 621.06 g/mol, XLogP of 3.22, 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)-4-[2-chloro-4-(2-methyl-4-pyridinyl)phenyl]sulfonyl-2-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).