[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate

C25H26Cl2F2N4O4 — CID 89120461

IUPAC[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate
SMILESCNC(=O)N(OC(=O)O)[C@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C25H26Cl2F2N4O4/c1-24(2,3)11-18-25(12-30,15-9-8-13(26)10-17(15)28)19(14-6-5-7-16(27)20(14)29)21(32-18)33(22(34)31-4)37-23(35)36/h5-10,18-19,21,32H,11H2,1-4H3,(H,31,34)(H,35,36)/t18-,19-,21+,25-/m0/s1
InChIKeyGVSTZZXACJANNO-SLXNBQQMSA-N
MW555.41 g/mol
LogP5.80
Rot. Bonds4

About [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate

[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate (PubChem CID 89120461) has the molecular formula C25H26Cl2F2N4O4 and a molecular weight of 555.41 g/mol. Its IUPAC name is [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate.

Molecular Properties

Compound Name[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate
PubChem CID89120461
Molecular FormulaC25H26Cl2F2N4O4
Molecular Weight555.41 g/mol
Exact Mass554.13
IUPAC Name[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate
SMILESCNC(=O)N(OC(=O)O)[C@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIInChI=1S/C25H26Cl2F2N4O4/c1-24(2,3)11-18-25(12-30,15-9-8-13(26)10-17(15)28)19(14-6-5-7-16(27)20(14)29)21(32-18)33(22(34)31-4)37-23(35)36/h5-10,18-19,21,32H,11H2,1-4H3,(H,31,34)(H,35,36)/t18-,19-,21+,25-/m0/s1
InChIKeyGVSTZZXACJANNO-SLXNBQQMSA-N
XLogP5.80
TPSA114.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate with MolForge

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Related Compounds

(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
(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
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
3-[[(2R,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 148936526
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(1H-pyrrol-2-yl)pyrrolidine-2-carboxamide
CID 150856287
(2R,3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2,3-trimethylbutyl)pyrrolidine-2-carboxylic acid
CID 70941690
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-iodo-2,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 59249325
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylbutyl)pyrrolidine-2-carboxylic acid
CID 68617643
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]methyl]-2-hydroxybenzoic acid
CID 53357488
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249410

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate?
The IUPAC name of [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate (CID 89120461) is [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate.
What is the SMILES notation for [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate?
The canonical SMILES for [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate is CNC(=O)N(OC(=O)O)[C@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F.
What is the InChIKey of [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate?
The InChIKey is GVSTZZXACJANNO-SLXNBQQMSA-N. The full InChI is InChI=1S/C25H26Cl2F2N4O4/c1-24(2,3)11-18-25(12-30,15-9-8-13(26)10-17(15)28)19(14-6-5-7-16(27)20(14)29)21(32-18)33(22(34)31-4)37-23(35)36/h5-10,18-19,21,32H,11H2,1-4H3,(H,31,34)(H,35,36)/t18-,19-,21+,25-/m0/s1.
What are the key properties of [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate?
[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate has a molecular weight of 555.41 g/mol, XLogP of 5.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidin-2-yl]-(methylcarbamoyl)amino] hydrogen carbonate is sourced from PubChem (CID 89120461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).