4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid

C33H30Cl2F2N2O3 — CID 57411423

IUPAC4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1N(CC#Cc2ccc(C(=O)O)cc2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C33H30Cl2F2N2O3/c1-32(2,3)17-28-33(19-38,24-14-13-22(34)16-26(24)36)29(23-7-4-8-25(35)30(23)37)27(18-40)39(28)15-5-6-20-9-11-21(12-10-20)31(41)42/h4,7-14,16,27-29,40H,15,17-18H2,1-3H3,(H,41,42)/t27-,28-,29-,33-/m0/s1
InChIKeyJPDBNEQHJAGGFQ-UODPJZIASA-N
MW611.52 g/mol
LogP7.05
Rot. Bonds6

About 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid

4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid (PubChem CID 57411423) has the molecular formula C33H30Cl2F2N2O3 and a molecular weight of 611.52 g/mol. Its IUPAC name is 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid
PubChem CID57411423
Molecular FormulaC33H30Cl2F2N2O3
Molecular Weight611.52 g/mol
Exact Mass610.16
IUPAC Name4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1N(CC#Cc2ccc(C(=O)O)cc2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C33H30Cl2F2N2O3/c1-32(2,3)17-28-33(19-38,24-14-13-22(34)16-26(24)36)29(23-7-4-8-25(35)30(23)37)27(18-40)39(28)15-5-6-20-9-11-21(12-10-20)31(41)42/h4,7-14,16,27-29,40H,15,17-18H2,1-3H3,(H,41,42)/t27-,28-,29-,33-/m0/s1
InChIKeyJPDBNEQHJAGGFQ-UODPJZIASA-N
XLogP7.05
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.52
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid?
The IUPAC name of 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid (CID 57411423) is 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid is CC(C)(C)C[C@@H]1N(CC#Cc2ccc(C(=O)O)cc2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid?
The InChIKey is JPDBNEQHJAGGFQ-UODPJZIASA-N. The full InChI is InChI=1S/C33H30Cl2F2N2O3/c1-32(2,3)17-28-33(19-38,24-14-13-22(34)16-26(24)36)29(23-7-4-8-25(35)30(23)37)27(18-40)39(28)15-5-6-20-9-11-21(12-10-20)31(41)42/h4,7-14,16,27-29,40H,15,17-18H2,1-3H3,(H,41,42)/t27-,28-,29-,33-/m0/s1.
What are the key properties of 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid?
4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid has a molecular weight of 611.52 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidin-1-yl]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 57411423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).