(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid

C27H24Cl2F2N2O3 — CID 59249656

IUPAC(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C[C@@H]2N[C@@H](C(=O)O)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C27H24Cl2F2N2O3/c1-14-7-10-21(36-14)26(2,3)12-20-27(13-32,17-9-8-15(28)11-19(17)30)22(24(33-20)25(34)35)16-5-4-6-18(29)23(16)31/h4-11,20,22,24,33H,12H2,1-3H3,(H,34,35)/t20-,22-,24+,27-/m0/s1
InChIKeyAGMPDANTRDCIQP-FEAPDONJSA-N
MW533.40 g/mol
LogP6.51
Rot. Bonds6

About (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid

(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid (PubChem CID 59249656) has the molecular formula C27H24Cl2F2N2O3 and a molecular weight of 533.40 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]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-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid
PubChem CID59249656
Molecular FormulaC27H24Cl2F2N2O3
Molecular Weight533.40 g/mol
Exact Mass532.11
IUPAC Name(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C(C)(C)C[C@@H]2N[C@@H](C(=O)O)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C27H24Cl2F2N2O3/c1-14-7-10-21(36-14)26(2,3)12-20-27(13-32,17-9-8-15(28)11-19(17)30)22(24(33-20)25(34)35)16-5-4-6-18(29)23(16)31/h4-11,20,22,24,33H,12H2,1-3H3,(H,34,35)/t20-,22-,24+,27-/m0/s1
InChIKeyAGMPDANTRDCIQP-FEAPDONJSA-N
XLogP6.51
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]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-methyl-2-(5-methylfuran-2-yl)propyl]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-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid (CID 59249656) is (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]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-methyl-2-(5-methylfuran-2-yl)propyl]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-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid is Cc1ccc(C(C)(C)C[C@@H]2N[C@@H](C(=O)O)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AGMPDANTRDCIQP-FEAPDONJSA-N. The full InChI is InChI=1S/C27H24Cl2F2N2O3/c1-14-7-10-21(36-14)26(2,3)12-20-27(13-32,17-9-8-15(28)11-19(17)30)22(24(33-20)25(34)35)16-5-4-6-18(29)23(16)31/h4-11,20,22,24,33H,12H2,1-3H3,(H,34,35)/t20-,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-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid?
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 533.40 g/mol, XLogP of 6.51, 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-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59249656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).