1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C24H22ClFN2O3 — CID 68653786

IUPAC1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cc2ccc(N3CCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H22ClFN2O3/c1-31-20-9-8-17(23(26)22(20)16-4-2-5-18(25)13-16)12-15-7-10-21(27-14-15)28-11-3-6-19(28)24(29)30/h2,4-5,7-10,13-14,19H,3,6,11-12H2,1H3,(H,29,30)
InChIKeyIWWWNNQYWFSEDY-UHFFFAOYSA-N
MW440.90 g/mol
LogP5.19
Rot. Bonds6

About 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 68653786) has the molecular formula C24H22ClFN2O3 and a molecular weight of 440.90 g/mol. Its IUPAC name is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID68653786
Molecular FormulaC24H22ClFN2O3
Molecular Weight440.90 g/mol
Exact Mass440.13
IUPAC Name1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cc2ccc(N3CCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H22ClFN2O3/c1-31-20-9-8-17(23(26)22(20)16-4-2-5-18(25)13-16)12-15-7-10-21(27-14-15)28-11-3-6-19(28)24(29)30/h2,4-5,7-10,13-14,19H,3,6,11-12H2,1H3,(H,29,30)
InChIKeyIWWWNNQYWFSEDY-UHFFFAOYSA-N
XLogP5.19
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.90
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 68653786) is 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is COc1ccc(Cc2ccc(N3CCCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IWWWNNQYWFSEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O3/c1-31-20-9-8-17(23(26)22(20)16-4-2-5-18(25)13-16)12-15-7-10-21(27-14-15)28-11-3-6-19(28)24(29)30/h2,4-5,7-10,13-14,19H,3,6,11-12H2,1H3,(H,29,30).
What are the key properties of 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?
1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 440.90 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68653786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).