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PJAMLCJMNSVQOI-UHFFFAOYSA-N

C24H21F3N4O4 — CID 151463815

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-[[6-(cyclopropylmethoxy)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxocinnolin-3-yl]propanoic acid
SMILESCC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(C(F)(F)F)cc3n2)c2ccccc2c1=O
InChIInChI=1S/C24H21F3N4O4/c1-13(23(33)34)21-22(32)16-4-2-3-5-18(16)31(29-21)10-15-9-30-11-19(35-12-14-6-7-14)17(24(25,26)27)8-20(30)28-15/h2-5,8-9,11,13-14H,6-7,10,12H2,1H3,(H,33,34)
InChIKeyPJAMLCJMNSVQOI-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.09
Rot. Bonds7

About PJAMLCJMNSVQOI-UHFFFAOYSA-N

PJAMLCJMNSVQOI-UHFFFAOYSA-N (PubChem CID 151463815) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-[1-[[6-(cyclopropylmethoxy)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxocinnolin-3-yl]propanoic acid.

Molecular Properties

Compound NamePJAMLCJMNSVQOI-UHFFFAOYSA-N
PubChem CID151463815
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name2-[1-[[6-(cyclopropylmethoxy)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxocinnolin-3-yl]propanoic acid
SMILESCC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(C(F)(F)F)cc3n2)c2ccccc2c1=O
InChIInChI=1S/C24H21F3N4O4/c1-13(23(33)34)21-22(32)16-4-2-3-5-18(16)31(29-21)10-15-9-30-11-19(35-12-14-6-7-14)17(24(25,26)27)8-20(30)28-15/h2-5,8-9,11,13-14H,6-7,10,12H2,1H3,(H,33,34)
InChIKeyPJAMLCJMNSVQOI-UHFFFAOYSA-N
XLogP4.09
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of PJAMLCJMNSVQOI-UHFFFAOYSA-N?
The IUPAC name of PJAMLCJMNSVQOI-UHFFFAOYSA-N (CID 151463815) is 2-[1-[[6-(cyclopropylmethoxy)-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]methyl]-4-oxocinnolin-3-yl]propanoic acid.
What is the SMILES notation for PJAMLCJMNSVQOI-UHFFFAOYSA-N?
The canonical SMILES for PJAMLCJMNSVQOI-UHFFFAOYSA-N is CC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(C(F)(F)F)cc3n2)c2ccccc2c1=O.
What is the InChIKey of PJAMLCJMNSVQOI-UHFFFAOYSA-N?
The InChIKey is PJAMLCJMNSVQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-13(23(33)34)21-22(32)16-4-2-3-5-18(16)31(29-21)10-15-9-30-11-19(35-12-14-6-7-14)17(24(25,26)27)8-20(30)28-15/h2-5,8-9,11,13-14H,6-7,10,12H2,1H3,(H,33,34).
What are the key properties of PJAMLCJMNSVQOI-UHFFFAOYSA-N?
PJAMLCJMNSVQOI-UHFFFAOYSA-N has a molecular weight of 486.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for PJAMLCJMNSVQOI-UHFFFAOYSA-N is sourced from PubChem (CID 151463815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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