[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate

C30H29Cl2F2N3O4S — CID 70941650

IUPAC[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate
SMILESCC(C)(C)C[C@H]1N[C@@H](OC(=O)Nc2ccc(S(C)(=O)=O)cc2)[C@@H](c2cccc(Cl)c2F)[C@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H29Cl2F2N3O4S/c1-29(2,3)15-24-30(16-35,21-13-8-17(31)14-23(21)33)25(20-6-5-7-22(32)26(20)34)27(37-24)41-28(38)36-18-9-11-19(12-10-18)42(4,39)40/h5-14,24-25,27,37H,15H2,1-4H3,(H,36,38)/t24-,25-,27+,30-/m1/s1
InChIKeyWNWYFCLMTKXBDX-SBWMLCTNSA-N
MW636.55 g/mol
LogP7.20
Rot. Bonds6

About [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate

[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate (PubChem CID 70941650) has the molecular formula C30H29Cl2F2N3O4S and a molecular weight of 636.55 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate
PubChem CID70941650
Molecular FormulaC30H29Cl2F2N3O4S
Molecular Weight636.55 g/mol
Exact Mass635.12
IUPAC Name[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate
SMILESCC(C)(C)C[C@H]1N[C@@H](OC(=O)Nc2ccc(S(C)(=O)=O)cc2)[C@@H](c2cccc(Cl)c2F)[C@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C30H29Cl2F2N3O4S/c1-29(2,3)15-24-30(16-35,21-13-8-17(31)14-23(21)33)25(20-6-5-7-22(32)26(20)34)27(37-24)41-28(38)36-18-9-11-19(12-10-18)42(4,39)40/h5-14,24-25,27,37H,15H2,1-4H3,(H,36,38)/t24-,25-,27+,30-/m1/s1
InChIKeyWNWYFCLMTKXBDX-SBWMLCTNSA-N
XLogP7.20
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.55
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate with MolForge

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Related Compounds

N-(4-acetamidophenyl)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 75096519
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-[4-(2-hydroxyethoxy)phenyl]pyrrolidine-2-carboxamide
CID 59369741
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
2-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 59249266
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(1-benzoylpiperidin-4-yl)carbamate
CID 70941931
[(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-yl] N-(4-cyanophenyl)carbamate
CID 118113774
methyl 3-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]phenyl]propanoate
CID 53357489
(2R,4R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(6-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxamide
CID 143958678
(3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-(6-chloropyridazin-3-yl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249502
methyl 2-chloro-4-[[3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 67378599

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate?
The IUPAC name of [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate (CID 70941650) is [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate.
What is the SMILES notation for [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate?
The canonical SMILES for [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate is CC(C)(C)C[C@H]1N[C@@H](OC(=O)Nc2ccc(S(C)(=O)=O)cc2)[C@@H](c2cccc(Cl)c2F)[C@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate?
The InChIKey is WNWYFCLMTKXBDX-SBWMLCTNSA-N. The full InChI is InChI=1S/C30H29Cl2F2N3O4S/c1-29(2,3)15-24-30(16-35,21-13-8-17(31)14-23(21)33)25(20-6-5-7-22(32)26(20)34)27(37-24)41-28(38)36-18-9-11-19(12-10-18)42(4,39)40/h5-14,24-25,27,37H,15H2,1-4H3,(H,36,38)/t24-,25-,27+,30-/m1/s1.
What are the key properties of [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate?
[(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate has a molecular weight of 636.55 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl] N-(4-methylsulfonylphenyl)carbamate is sourced from PubChem (CID 70941650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).