4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one

C22H19F2N7O2 — CID 90446381

IUPAC4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H19F2N7O2/c1-13-22(32)25-7-8-30(13)21-16(24)11-26-20(27-21)18-10-19(17-6-9-33-29-17)31(28-18)12-14-4-2-3-5-15(14)23/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,32)
InChIKeyQRRMESAKNZLCRP-UHFFFAOYSA-N
MW451.44 g/mol
LogP2.65
Rot. Bonds5

About 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one

4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one (PubChem CID 90446381) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one
PubChem CID90446381
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C22H19F2N7O2/c1-13-22(32)25-7-8-30(13)21-16(24)11-26-20(27-21)18-10-19(17-6-9-33-29-17)31(28-18)12-14-4-2-3-5-15(14)23/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,32)
InChIKeyQRRMESAKNZLCRP-UHFFFAOYSA-N
XLogP2.65
TPSA101.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one (CID 90446381) is 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one?
The InChIKey is QRRMESAKNZLCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c1-13-22(32)25-7-8-30(13)21-16(24)11-26-20(27-21)18-10-19(17-6-9-33-29-17)31(28-18)12-14-4-2-3-5-15(14)23/h2-6,9-11,13H,7-8,12H2,1H3,(H,25,32).
What are the key properties of 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one?
4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one has a molecular weight of 451.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-methylpiperazin-2-one is sourced from PubChem (CID 90446381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).