2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid

C28H30FN5O4 — CID 90151638

IUPAC2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(c5ncccn5)C(C)C4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C28H30FN5O4/c1-18-24(17-26(35)36)34(32-27(18)28-30-12-3-13-31-28)19-4-6-20(7-5-19)38-21-10-14-33(15-11-21)25-16-22(37-2)8-9-23(25)29/h3-9,12-13,16,18,21,24H,10-11,14-15,17H2,1-2H3,(H,35,36)
InChIKeyCUBLEMVUJFXFEK-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.38
Rot. Bonds8

About 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid

2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid (PubChem CID 90151638) has the molecular formula C28H30FN5O4 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid
PubChem CID90151638
Molecular FormulaC28H30FN5O4
Molecular Weight519.58 g/mol
Exact Mass519.23
IUPAC Name2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid
SMILESCOc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(c5ncccn5)C(C)C4CC(=O)O)cc3)CC2)c1
InChIInChI=1S/C28H30FN5O4/c1-18-24(17-26(35)36)34(32-27(18)28-30-12-3-13-31-28)19-4-6-20(7-5-19)38-21-10-14-33(15-11-21)25-16-22(37-2)8-9-23(25)29/h3-9,12-13,16,18,21,24H,10-11,14-15,17H2,1-2H3,(H,35,36)
InChIKeyCUBLEMVUJFXFEK-UHFFFAOYSA-N
XLogP4.38
TPSA100.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid (CID 90151638) is 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid is COc1ccc(F)c(N2CCC(Oc3ccc(N4N=C(c5ncccn5)C(C)C4CC(=O)O)cc3)CC2)c1.
What is the InChIKey of 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid?
The InChIKey is CUBLEMVUJFXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4/c1-18-24(17-26(35)36)34(32-27(18)28-30-12-3-13-31-28)19-4-6-20(7-5-19)38-21-10-14-33(15-11-21)25-16-22(37-2)8-9-23(25)29/h3-9,12-13,16,18,21,24H,10-11,14-15,17H2,1-2H3,(H,35,36).
What are the key properties of 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid?
2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid has a molecular weight of 519.58 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-fluoro-5-methoxyphenyl)piperidin-4-yl]oxyphenyl]-4-methyl-5-pyrimidin-2-yl-3,4-dihydropyrazol-3-yl]acetic acid is sourced from PubChem (CID 90151638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).