(2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid

C24H21F2N3O5 — CID 53258941

IUPAC(2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(-c2ccc(C(=O)N3[C@@H](c4cccc(F)c4F)CC[C@H]3C(=O)O)cc2)c(OC)n1
InChIInChI=1S/C24H21F2N3O5/c1-33-21-16(12-27-24(28-21)34-2)13-6-8-14(9-7-13)22(30)29-18(10-11-19(29)23(31)32)15-4-3-5-17(25)20(15)26/h3-9,12,18-19H,10-11H2,1-2H3,(H,31,32)/t18-,19+/m1/s1
InChIKeyBMFYCRZTAZXVGC-MOPGFXCFSA-N
MW469.44 g/mol
LogP3.87
Rot. Bonds6

About (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258941) has the molecular formula C24H21F2N3O5 and a molecular weight of 469.44 g/mol. Its IUPAC name is (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID53258941
Molecular FormulaC24H21F2N3O5
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Name(2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncc(-c2ccc(C(=O)N3[C@@H](c4cccc(F)c4F)CC[C@H]3C(=O)O)cc2)c(OC)n1
InChIInChI=1S/C24H21F2N3O5/c1-33-21-16(12-27-24(28-21)34-2)13-6-8-14(9-7-13)22(30)29-18(10-11-19(29)23(31)32)15-4-3-5-17(25)20(15)26/h3-9,12,18-19H,10-11H2,1-2H3,(H,31,32)/t18-,19+/m1/s1
InChIKeyBMFYCRZTAZXVGC-MOPGFXCFSA-N
XLogP3.87
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid (CID 53258941) is (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ncc(-c2ccc(C(=O)N3[C@@H](c4cccc(F)c4F)CC[C@H]3C(=O)O)cc2)c(OC)n1.
What is the InChIKey of (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BMFYCRZTAZXVGC-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H21F2N3O5/c1-33-21-16(12-27-24(28-21)34-2)13-6-8-14(9-7-13)22(30)29-18(10-11-19(29)23(31)32)15-4-3-5-17(25)20(15)26/h3-9,12,18-19H,10-11H2,1-2H3,(H,31,32)/t18-,19+/m1/s1.
What are the key properties of (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 469.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2,3-difluorophenyl)-1-[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).