methyl 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-fluorobenzoate

C34H31Cl2F3N2O3 — CID 57411306

IUPACmethyl 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-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)cc1F
InChIInChI=1S/C34H31Cl2F3N2O3/c1-33(2,3)17-29-34(19-40,24-13-11-21(35)16-27(24)38)30(23-8-5-9-25(36)31(23)39)28(18-42)41(29)14-6-7-20-10-12-22(26(37)15-20)32(43)44-4/h5,8-13,15-16,28-30,42H,14,17-18H2,1-4H3/t28-,29-,30-,34-/m0/s1
InChIKeyWKQUVHQCYCMOSZ-DCMQHHMNSA-N
MW643.53 g/mol
LogP7.28
Rot. Bonds6

About methyl 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-fluorobenzoate

methyl 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-fluorobenzoate (PubChem CID 57411306) has the molecular formula C34H31Cl2F3N2O3 and a molecular weight of 643.53 g/mol. Its IUPAC name is methyl 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-fluorobenzoate.

Molecular Properties

Compound Namemethyl 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-fluorobenzoate
PubChem CID57411306
Molecular FormulaC34H31Cl2F3N2O3
Molecular Weight643.53 g/mol
Exact Mass642.17
IUPAC Namemethyl 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-fluorobenzoate
SMILESCOC(=O)c1ccc(C#CCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)cc1F
InChIInChI=1S/C34H31Cl2F3N2O3/c1-33(2,3)17-29-34(19-40,24-13-11-21(35)16-27(24)38)30(23-8-5-9-25(36)31(23)39)28(18-42)41(29)14-6-7-20-10-12-22(26(37)15-20)32(43)44-4/h5,8-13,15-16,28-30,42H,14,17-18H2,1-4H3/t28-,29-,30-,34-/m0/s1
InChIKeyWKQUVHQCYCMOSZ-DCMQHHMNSA-N
XLogP7.28
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.53
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 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-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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-fluorobenzoate?
The IUPAC name of methyl 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-fluorobenzoate (CID 57411306) is methyl 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-fluorobenzoate.
What is the SMILES notation for methyl 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-fluorobenzoate?
The canonical SMILES for methyl 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-fluorobenzoate is COC(=O)c1ccc(C#CCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)cc1F.
What is the InChIKey of methyl 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-fluorobenzoate?
The InChIKey is WKQUVHQCYCMOSZ-DCMQHHMNSA-N. The full InChI is InChI=1S/C34H31Cl2F3N2O3/c1-33(2,3)17-29-34(19-40,24-13-11-21(35)16-27(24)38)30(23-8-5-9-25(36)31(23)39)28(18-42)41(29)14-6-7-20-10-12-22(26(37)15-20)32(43)44-4/h5,8-13,15-16,28-30,42H,14,17-18H2,1-4H3/t28-,29-,30-,34-/m0/s1.
What are the key properties of methyl 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-fluorobenzoate?
methyl 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-fluorobenzoate has a molecular weight of 643.53 g/mol, XLogP of 7.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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-fluorobenzoate is sourced from PubChem (CID 57411306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).