(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid

C27H26Cl2F2N2O3 — CID 59249639

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1
InChIInChI=1S/C27H26Cl2F2N2O3/c1-26(2,15-8-10-36-11-9-15)13-21-27(14-32,18-7-6-16(28)12-20(18)30)22(24(33-21)25(34)35)17-4-3-5-19(29)23(17)31/h3-8,12,21-22,24,33H,9-11,13H2,1-2H3,(H,34,35)/t21-,22-,24+,27-/m0/s1
InChIKeyODQRGLKOQVLRFN-VSBUBRIKSA-N
MW535.42 g/mol
LogP6.00
Rot. Bonds6

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid (PubChem CID 59249639) has the molecular formula C27H26Cl2F2N2O3 and a molecular weight of 535.42 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid
PubChem CID59249639
Molecular FormulaC27H26Cl2F2N2O3
Molecular Weight535.42 g/mol
Exact Mass534.13
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1
InChIInChI=1S/C27H26Cl2F2N2O3/c1-26(2,15-8-10-36-11-9-15)13-21-27(14-32,18-7-6-16(28)12-20(18)30)22(24(33-21)25(34)35)17-4-3-5-19(29)23(17)31/h3-8,12,21-22,24,33H,9-11,13H2,1-2H3,(H,34,35)/t21-,22-,24+,27-/m0/s1
InChIKeyODQRGLKOQVLRFN-VSBUBRIKSA-N
XLogP6.00
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.42
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid with MolForge

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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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid (CID 59249639) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid is CC(C)(C[C@@H]1N[C@@H](C(=O)O)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ODQRGLKOQVLRFN-VSBUBRIKSA-N. The full InChI is InChI=1S/C27H26Cl2F2N2O3/c1-26(2,15-8-10-36-11-9-15)13-21-27(14-32,18-7-6-16(28)12-20(18)30)22(24(33-21)25(34)35)17-4-3-5-19(29)23(17)31/h3-8,12,21-22,24,33H,9-11,13H2,1-2H3,(H,34,35)/t21-,22-,24+,27-/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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid has a molecular weight of 535.42 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59249639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).