1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid

C20H23ClFN3O2 — CID 53339433

IUPAC1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@@H](Nc1cc(CN2CC(C(=O)O)C2)c(F)cn1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H23ClFN3O2/c1-3-18(13-4-5-16(21)12(2)6-13)24-19-7-14(17(22)8-23-19)9-25-10-15(11-25)20(26)27/h4-8,15,18H,3,9-11H2,1-2H3,(H,23,24)(H,26,27)/t18-/m1/s1
InChIKeyGVEGGTAYNLRKGK-GOSISDBHSA-N
MW391.87 g/mol
LogP4.26
Rot. Bonds7

About 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid

1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53339433) has the molecular formula C20H23ClFN3O2 and a molecular weight of 391.87 g/mol. Its IUPAC name is 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
PubChem CID53339433
Molecular FormulaC20H23ClFN3O2
Molecular Weight391.87 g/mol
Exact Mass391.15
IUPAC Name1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESCC[C@@H](Nc1cc(CN2CC(C(=O)O)C2)c(F)cn1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H23ClFN3O2/c1-3-18(13-4-5-16(21)12(2)6-13)24-19-7-14(17(22)8-23-19)9-25-10-15(11-25)20(26)27/h4-8,15,18H,3,9-11H2,1-2H3,(H,23,24)(H,26,27)/t18-/m1/s1
InChIKeyGVEGGTAYNLRKGK-GOSISDBHSA-N
XLogP4.26
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.87
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 53339433) is 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid is CC[C@@H](Nc1cc(CN2CC(C(=O)O)C2)c(F)cn1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is GVEGGTAYNLRKGK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H23ClFN3O2/c1-3-18(13-4-5-16(21)12(2)6-13)24-19-7-14(17(22)8-23-19)9-25-10-15(11-25)20(26)27/h4-8,15,18H,3,9-11H2,1-2H3,(H,23,24)(H,26,27)/t18-/m1/s1.
What are the key properties of 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid?
1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 391.87 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]-5-fluoro-4-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53339433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).