(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid

C24H23F2N3O3 — CID 69496249

IUPAC(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCC[C@H]3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C24H23F2N3O3/c1-14-8-17(16-5-2-4-15(10-16)13-27)11-18(9-14)32-23-20(26)12-19(25)22(28-23)29-7-3-6-21(29)24(30)31/h2,4-5,8-12,21H,3,6-7,13,27H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyFLZQCUOQUJPWMT-NRFANRHFSA-N
MW439.46 g/mol
LogP4.64
Rot. Bonds6

About (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 69496249) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid
PubChem CID69496249
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCC[C@H]3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C24H23F2N3O3/c1-14-8-17(16-5-2-4-15(10-16)13-27)11-18(9-14)32-23-20(26)12-19(25)22(28-23)29-7-3-6-21(29)24(30)31/h2,4-5,8-12,21H,3,6-7,13,27H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyFLZQCUOQUJPWMT-NRFANRHFSA-N
XLogP4.64
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 69496249) is (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid is Cc1cc(Oc2nc(N3CCC[C@H]3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1.
What is the InChIKey of (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FLZQCUOQUJPWMT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-14-8-17(16-5-2-4-15(10-16)13-27)11-18(9-14)32-23-20(26)12-19(25)22(28-23)29-7-3-6-21(29)24(30)31/h2,4-5,8-12,21H,3,6-7,13,27H2,1H3,(H,30,31)/t21-/m0/s1.
What are the key properties of (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69496249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).