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

C23H20ClFN2O3 — CID 42610875

IUPAC(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid
SMILESCOc1ccc(Cc2ccc(N3CC[C@@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H20ClFN2O3/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29/h2-8,12-13,18H,9-11H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyCCICHLDTJILQNV-GOSISDBHSA-N
MW426.88 g/mol
LogP4.80
Rot. Bonds6

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

(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid (PubChem CID 42610875) has the molecular formula C23H20ClFN2O3 and a molecular weight of 426.88 g/mol. Its IUPAC name is (2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid
PubChem CID42610875
Molecular FormulaC23H20ClFN2O3
Molecular Weight426.88 g/mol
Exact Mass426.11
IUPAC Name(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid
SMILESCOc1ccc(Cc2ccc(N3CC[C@@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H20ClFN2O3/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29/h2-8,12-13,18H,9-11H2,1H3,(H,28,29)/t18-/m1/s1
InChIKeyCCICHLDTJILQNV-GOSISDBHSA-N
XLogP4.80
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid (CID 42610875) is (2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid is COc1ccc(Cc2ccc(N3CC[C@@H]3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of (2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid?
The InChIKey is CCICHLDTJILQNV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H20ClFN2O3/c1-30-19-7-6-16(22(25)21(19)15-3-2-4-17(24)12-15)11-14-5-8-20(26-13-14)27-10-9-18(27)23(28)29/h2-8,12-13,18H,9-11H2,1H3,(H,28,29)/t18-/m1/s1.
What are the key properties of (2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid?
(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid has a molecular weight of 426.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 42610875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).