1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid

C20H19F3N4O5 — CID 135306694

IUPAC1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cn2)C1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)11-31-17-4-2-14(8-25-17)32-15-5-6-27(18(15)28)13-1-3-16(24-7-13)26-9-12(10-26)19(29)30/h1-4,7-8,12,15H,5-6,9-11H2,(H,29,30)/t15-/m1/s1
InChIKeyKHQYGURXRUHMTB-OAHLLOKOSA-N
MW452.39 g/mol
LogP2.12
Rot. Bonds7

About 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid

1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid (PubChem CID 135306694) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid
PubChem CID135306694
Molecular FormulaC20H19F3N4O5
Molecular Weight452.39 g/mol
Exact Mass452.13
IUPAC Name1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cn2)C1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)11-31-17-4-2-14(8-25-17)32-15-5-6-27(18(15)28)13-1-3-16(24-7-13)26-9-12(10-26)19(29)30/h1-4,7-8,12,15H,5-6,9-11H2,(H,29,30)/t15-/m1/s1
InChIKeyKHQYGURXRUHMTB-OAHLLOKOSA-N
XLogP2.12
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid (CID 135306694) is 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2ccc(N3CC[C@@H](Oc4ccc(OCC(F)(F)F)nc4)C3=O)cn2)C1.
What is the InChIKey of 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid?
The InChIKey is KHQYGURXRUHMTB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c21-20(22,23)11-31-17-4-2-14(8-25-17)32-15-5-6-27(18(15)28)13-1-3-16(24-7-13)26-9-12(10-26)19(29)30/h1-4,7-8,12,15H,5-6,9-11H2,(H,29,30)/t15-/m1/s1.
What are the key properties of 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid?
1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid has a molecular weight of 452.39 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-2-oxo-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]oxy]pyrrolidin-1-yl]-2-pyridinyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 135306694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).