3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid

C25H30F2N2O5 — CID 167524172

IUPAC3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
SMILESCCOC(=O)C(F)(F)Cc1cncc([C@@](O)(c2ccc(C(C)C)cc2)C2(C)CN(C(=O)O)C2)c1
InChIInChI=1S/C25H30F2N2O5/c1-5-34-21(30)24(26,27)11-17-10-20(13-28-12-17)25(33,23(4)14-29(15-23)22(31)32)19-8-6-18(7-9-19)16(2)3/h6-10,12-13,16,33H,5,11,14-15H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyPSEISHDSIVNGIS-VWLOTQADSA-N
MW476.52 g/mol
LogP4.18
Rot. Bonds8

About 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid

3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid (PubChem CID 167524172) has the molecular formula C25H30F2N2O5 and a molecular weight of 476.52 g/mol. Its IUPAC name is 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
PubChem CID167524172
Molecular FormulaC25H30F2N2O5
Molecular Weight476.52 g/mol
Exact Mass476.21
IUPAC Name3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
SMILESCCOC(=O)C(F)(F)Cc1cncc([C@@](O)(c2ccc(C(C)C)cc2)C2(C)CN(C(=O)O)C2)c1
InChIInChI=1S/C25H30F2N2O5/c1-5-34-21(30)24(26,27)11-17-10-20(13-28-12-17)25(33,23(4)14-29(15-23)22(31)32)19-8-6-18(7-9-19)16(2)3/h6-10,12-13,16,33H,5,11,14-15H2,1-4H3,(H,31,32)/t25-/m0/s1
InChIKeyPSEISHDSIVNGIS-VWLOTQADSA-N
XLogP4.18
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The IUPAC name of 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid (CID 167524172) is 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The canonical SMILES for 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid is CCOC(=O)C(F)(F)Cc1cncc([C@@](O)(c2ccc(C(C)C)cc2)C2(C)CN(C(=O)O)C2)c1.
What is the InChIKey of 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The InChIKey is PSEISHDSIVNGIS-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30F2N2O5/c1-5-34-21(30)24(26,27)11-17-10-20(13-28-12-17)25(33,23(4)14-29(15-23)22(31)32)19-8-6-18(7-9-19)16(2)3/h6-10,12-13,16,33H,5,11,14-15H2,1-4H3,(H,31,32)/t25-/m0/s1.
What are the key properties of 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid has a molecular weight of 476.52 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 167524172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).