2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

C25H23F2N7O2 — CID 71573110

IUPAC2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cn4)cc3-c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C25H23F2N7O2/c1-36-24-13-23(29-16-30-24)32-8-10-33(11-9-32)25(35)15-34-22(17-2-4-18(26)5-3-17)12-21(31-34)20-7-6-19(27)14-28-20/h2-7,12-14,16H,8-11,15H2,1H3
InChIKeyQGSXWAWGIXQYFR-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.04
Rot. Bonds6

About 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone

2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 71573110) has the molecular formula C25H23F2N7O2 and a molecular weight of 491.50 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID71573110
Molecular FormulaC25H23F2N7O2
Molecular Weight491.50 g/mol
Exact Mass491.19
IUPAC Name2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cn4)cc3-c3ccc(F)cc3)CC2)ncn1
InChIInChI=1S/C25H23F2N7O2/c1-36-24-13-23(29-16-30-24)32-8-10-33(11-9-32)25(35)15-34-22(17-2-4-18(26)5-3-17)12-21(31-34)20-7-6-19(27)14-28-20/h2-7,12-14,16H,8-11,15H2,1H3
InChIKeyQGSXWAWGIXQYFR-UHFFFAOYSA-N
XLogP3.04
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone (CID 71573110) is 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cn4)cc3-c3ccc(F)cc3)CC2)ncn1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is QGSXWAWGIXQYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N7O2/c1-36-24-13-23(29-16-30-24)32-8-10-33(11-9-32)25(35)15-34-22(17-2-4-18(26)5-3-17)12-21(31-34)20-7-6-19(27)14-28-20/h2-7,12-14,16H,8-11,15H2,1H3.
What are the key properties of 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone?
2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 491.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71573110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).