5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid

C24H24F2N4O3 — CID 67218348

IUPAC5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(C(=O)O)nc4)cc3F)CC2)nc1
InChIInChI=1S/C24H24F2N4O3/c1-2-15-11-28-24(29-12-15)30-7-5-16(6-8-30)14-33-22-19(25)9-18(10-20(22)26)17-3-4-21(23(31)32)27-13-17/h3-4,9-13,16H,2,5-8,14H2,1H3,(H,31,32)
InChIKeyCOMXKFUJESBLOX-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.37
Rot. Bonds7

About 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid

5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid (PubChem CID 67218348) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid
PubChem CID67218348
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid
SMILESCCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(C(=O)O)nc4)cc3F)CC2)nc1
InChIInChI=1S/C24H24F2N4O3/c1-2-15-11-28-24(29-12-15)30-7-5-16(6-8-30)14-33-22-19(25)9-18(10-20(22)26)17-3-4-21(23(31)32)27-13-17/h3-4,9-13,16H,2,5-8,14H2,1H3,(H,31,32)
InChIKeyCOMXKFUJESBLOX-UHFFFAOYSA-N
XLogP4.37
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid (CID 67218348) is 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid is CCc1cnc(N2CCC(COc3c(F)cc(-c4ccc(C(=O)O)nc4)cc3F)CC2)nc1.
What is the InChIKey of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid?
The InChIKey is COMXKFUJESBLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-2-15-11-28-24(29-12-15)30-7-5-16(6-8-30)14-33-22-19(25)9-18(10-20(22)26)17-3-4-21(23(31)32)27-13-17/h3-4,9-13,16H,2,5-8,14H2,1H3,(H,31,32).
What are the key properties of 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid?
5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]-3,5-difluorophenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 67218348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).