(2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

C25H18F2N2O3 — CID 71225516

IUPAC(2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)N3[C@@H](c4ccccc4F)CC[C@H]3C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H18F2N2O3/c26-20-10-9-17(13-18(20)14-28)15-5-7-16(8-6-15)24(30)29-22(11-12-23(29)25(31)32)19-3-1-2-4-21(19)27/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1
InChIKeyBGFYGIZHUNMGRH-PKTZIBPZSA-N
MW432.43 g/mol
LogP4.93
Rot. Bonds4

About (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 71225516) has the molecular formula C25H18F2N2O3 and a molecular weight of 432.43 g/mol. Its IUPAC name is (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID71225516
Molecular FormulaC25H18F2N2O3
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Name(2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(-c2ccc(C(=O)N3[C@@H](c4ccccc4F)CC[C@H]3C(=O)O)cc2)ccc1F
InChIInChI=1S/C25H18F2N2O3/c26-20-10-9-17(13-18(20)14-28)15-5-7-16(8-6-15)24(30)29-22(11-12-23(29)25(31)32)19-3-1-2-4-21(19)27/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1
InChIKeyBGFYGIZHUNMGRH-PKTZIBPZSA-N
XLogP4.93
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 3384941
(2S,5R)-5-(2-chlorophenyl)-1-(2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257226
(2S,5R)-5-(2-chlorophenyl)-1-(3''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257229
(2S,5R)-5-(2-chlorophenyl)-1-(5''-cyano-2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258467
(2S,5R)-5-(2-chlorophenyl)-1-(2''-cyano-2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258835
(2S,5R)-5-(2-chlorophenyl)-1-(3''-cyano-4''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258942
(2S,5R)-5-(2-chlorophenyl)-1-(3'',5''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256001
(2S,5R)-1-(2''-cyano-4''-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67257092
(2S,5R)-5-(2-chlorophenyl)-1-(2''-cyano-4''-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257753
(2S,5R)-5-(2-chlorophenyl)-1-(2-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257754
(2S,5R)-5-(2-chlorophenyl)-1-(2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67260878
(2S,5R)-1-(5''-cyano-2''-methyl-[1,1''-biphenyl]-4-carbonyl)-5-(2,3-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 67261519

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 71225516) is (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is N#Cc1cc(-c2ccc(C(=O)N3[C@@H](c4ccccc4F)CC[C@H]3C(=O)O)cc2)ccc1F.
What is the InChIKey of (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BGFYGIZHUNMGRH-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H18F2N2O3/c26-20-10-9-17(13-18(20)14-28)15-5-7-16(8-6-15)24(30)29-22(11-12-23(29)25(31)32)19-3-1-2-4-21(19)27/h1-10,13,22-23H,11-12H2,(H,31,32)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 432.43 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[4-(3-cyano-4-fluorophenyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71225516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).