(2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

C25H22F2N2O5 — CID 67257727

IUPAC(2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccc(F)cc4F)CC[C@H]3C(=O)O)cc2)c(OC)n1
InChIInChI=1S/C25H22F2N2O5/c1-33-22-12-9-17(23(28-22)34-2)14-3-5-15(6-4-14)24(30)29-20(10-11-21(29)25(31)32)18-8-7-16(26)13-19(18)27/h3-9,12-13,20-21H,10-11H2,1-2H3,(H,31,32)/t20-,21+/m1/s1
InChIKeyDLJVFPBHNGOKSC-RTWAWAEBSA-N
MW468.46 g/mol
LogP4.47
Rot. Bonds6

About (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257727) has the molecular formula C25H22F2N2O5 and a molecular weight of 468.46 g/mol. Its IUPAC name is (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257727
Molecular FormulaC25H22F2N2O5
Molecular Weight468.46 g/mol
Exact Mass468.15
IUPAC Name(2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccc(F)cc4F)CC[C@H]3C(=O)O)cc2)c(OC)n1
InChIInChI=1S/C25H22F2N2O5/c1-33-22-12-9-17(23(28-22)34-2)14-3-5-15(6-4-14)24(30)29-20(10-11-21(29)25(31)32)18-8-7-16(26)13-19(18)27/h3-9,12-13,20-21H,10-11H2,1-2H3,(H,31,32)/t20-,21+/m1/s1
InChIKeyDLJVFPBHNGOKSC-RTWAWAEBSA-N
XLogP4.47
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67257727) is (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccc(F)cc4F)CC[C@H]3C(=O)O)cc2)c(OC)n1.
What is the InChIKey of (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DLJVFPBHNGOKSC-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H22F2N2O5/c1-33-22-12-9-17(23(28-22)34-2)14-3-5-15(6-4-14)24(30)29-20(10-11-21(29)25(31)32)18-8-7-16(26)13-19(18)27/h3-9,12-13,20-21H,10-11H2,1-2H3,(H,31,32)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 468.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2,4-difluorophenyl)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).