2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid

C22H25ClFN3O3 — CID 165404574

IUPAC2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCC2CCC23CCN(c2ncc(Cl)cn2)CC3)cc1F
InChIInChI=1S/C22H25ClFN3O3/c23-17-13-25-21(26-14-17)27-8-6-22(7-9-27)5-3-16(22)4-10-30-18-2-1-15(11-20(28)29)19(24)12-18/h1-2,12-14,16H,3-11H2,(H,28,29)
InChIKeyCXCRSGDPOYZKMP-UHFFFAOYSA-N
MW433.91 g/mol
LogP4.36
Rot. Bonds7

About 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid

2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid (PubChem CID 165404574) has the molecular formula C22H25ClFN3O3 and a molecular weight of 433.91 g/mol. Its IUPAC name is 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid
PubChem CID165404574
Molecular FormulaC22H25ClFN3O3
Molecular Weight433.91 g/mol
Exact Mass433.16
IUPAC Name2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCCC2CCC23CCN(c2ncc(Cl)cn2)CC3)cc1F
InChIInChI=1S/C22H25ClFN3O3/c23-17-13-25-21(26-14-17)27-8-6-22(7-9-27)5-3-16(22)4-10-30-18-2-1-15(11-20(28)29)19(24)12-18/h1-2,12-14,16H,3-11H2,(H,28,29)
InChIKeyCXCRSGDPOYZKMP-UHFFFAOYSA-N
XLogP4.36
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.91
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid (CID 165404574) is 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid is O=C(O)Cc1ccc(OCCC2CCC23CCN(c2ncc(Cl)cn2)CC3)cc1F.
What is the InChIKey of 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid?
The InChIKey is CXCRSGDPOYZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O3/c23-17-13-25-21(26-14-17)27-8-6-22(7-9-27)5-3-16(22)4-10-30-18-2-1-15(11-20(28)29)19(24)12-18/h1-2,12-14,16H,3-11H2,(H,28,29).
What are the key properties of 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid?
2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid has a molecular weight of 433.91 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[7-(5-chloropyrimidin-2-yl)-7-azaspiro[3.5]nonan-3-yl]ethoxy]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 165404574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).