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

C25H25F2N3O3 — CID 69496314

IUPAC(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCCC[C@H]3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H25F2N3O3/c1-15-9-18(17-6-4-5-16(11-17)14-28)12-19(10-15)33-24-21(27)13-20(26)23(29-24)30-8-3-2-7-22(30)25(31)32/h4-6,9-13,22H,2-3,7-8,14,28H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyRQBIEWOUQRZRLG-QFIPXVFZSA-N
MW453.49 g/mol
LogP5.03
Rot. Bonds6

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

(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid (PubChem CID 69496314) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid
PubChem CID69496314
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCCC[C@H]3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H25F2N3O3/c1-15-9-18(17-6-4-5-16(11-17)14-28)12-19(10-15)33-24-21(27)13-20(26)23(29-24)30-8-3-2-7-22(30)25(31)32/h4-6,9-13,22H,2-3,7-8,14,28H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyRQBIEWOUQRZRLG-QFIPXVFZSA-N
XLogP5.03
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.03
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]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid (CID 69496314) is (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid is Cc1cc(Oc2nc(N3CCCC[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]piperidine-2-carboxylic acid?
The InChIKey is RQBIEWOUQRZRLG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-15-9-18(17-6-4-5-16(11-17)14-28)12-19(10-15)33-24-21(27)13-20(26)23(29-24)30-8-3-2-7-22(30)25(31)32/h4-6,9-13,22H,2-3,7-8,14,28H2,1H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid?
(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid has a molecular weight of 453.49 g/mol, XLogP of 5.03, 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]piperidine-2-carboxylic acid is sourced from PubChem (CID 69496314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).