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]-2-methoxybenzoic acid

C34H32Cl2F2N2O4 — CID 57411309

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]-2-methoxybenzoic acid
SMILESCOc1cc(C#CCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)ccc1C(=O)O
InChIInChI=1S/C34H32Cl2F2N2O4/c1-33(2,3)17-29-34(19-39,24-13-11-21(35)16-26(24)37)30(23-8-5-9-25(36)31(23)38)27(18-41)40(29)14-6-7-20-10-12-22(32(42)43)28(15-20)44-4/h5,8-13,15-16,27,29-30,41H,14,17-18H2,1-4H3,(H,42,43)/t27-,29-,30-,34-/m0/s1
InChIKeyDEINANIOJPYTOU-WXJAXAPPSA-N
MW641.54 g/mol
LogP7.06
Rot. Bonds7

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]-2-methoxybenzoic 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]-2-methoxybenzoic acid (PubChem CID 57411309) has the molecular formula C34H32Cl2F2N2O4 and a molecular weight of 641.54 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]-2-methoxybenzoic 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]-2-methoxybenzoic acid
PubChem CID57411309
Molecular FormulaC34H32Cl2F2N2O4
Molecular Weight641.54 g/mol
Exact Mass640.17
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]-2-methoxybenzoic acid
SMILESCOc1cc(C#CCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)ccc1C(=O)O
InChIInChI=1S/C34H32Cl2F2N2O4/c1-33(2,3)17-29-34(19-39,24-13-11-21(35)16-26(24)37)30(23-8-5-9-25(36)31(23)38)27(18-41)40(29)14-6-7-20-10-12-22(32(42)43)28(15-20)44-4/h5,8-13,15-16,27,29-30,41H,14,17-18H2,1-4H3,(H,42,43)/t27-,29-,30-,34-/m0/s1
InChIKeyDEINANIOJPYTOU-WXJAXAPPSA-N
XLogP7.06
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.54
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-methoxybenzoic 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 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]-2-methoxybenzoic 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]-2-methoxybenzoic acid (CID 57411309) 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]-2-methoxybenzoic 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]-2-methoxybenzoic 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]-2-methoxybenzoic acid is COc1cc(C#CCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)ccc1C(=O)O.
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]-2-methoxybenzoic acid?
The InChIKey is DEINANIOJPYTOU-WXJAXAPPSA-N. The full InChI is InChI=1S/C34H32Cl2F2N2O4/c1-33(2,3)17-29-34(19-39,24-13-11-21(35)16-26(24)37)30(23-8-5-9-25(36)31(23)38)27(18-41)40(29)14-6-7-20-10-12-22(32(42)43)28(15-20)44-4/h5,8-13,15-16,27,29-30,41H,14,17-18H2,1-4H3,(H,42,43)/t27-,29-,30-,34-/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]-2-methoxybenzoic 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]-2-methoxybenzoic acid has a molecular weight of 641.54 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-methoxybenzoic acid is sourced from PubChem (CID 57411309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).