3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one

C28H28FN5O2 — CID 54692698

IUPAC3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one
SMILESCc1cc(O)c(C(c2ccc(F)cc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1
InChIInChI=1S/C28H28FN5O2/c1-20-18-24(35)26(28(36)34(20)19-23-6-2-4-12-30-23)27(21-8-10-22(29)11-9-21)33-16-14-32(15-17-33)25-7-3-5-13-31-25/h2-13,18,27,35H,14-17,19H2,1H3
InChIKeyQIILCSNVKNNRIJ-UHFFFAOYSA-N
MW485.56 g/mol
LogP3.75
Rot. Bonds6

About 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one

3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one (PubChem CID 54692698) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one
PubChem CID54692698
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one
SMILESCc1cc(O)c(C(c2ccc(F)cc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1
InChIInChI=1S/C28H28FN5O2/c1-20-18-24(35)26(28(36)34(20)19-23-6-2-4-12-30-23)27(21-8-10-22(29)11-9-21)33-16-14-32(15-17-33)25-7-3-5-13-31-25/h2-13,18,27,35H,14-17,19H2,1H3
InChIKeyQIILCSNVKNNRIJ-UHFFFAOYSA-N
XLogP3.75
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one?
The IUPAC name of 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one (CID 54692698) is 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one is Cc1cc(O)c(C(c2ccc(F)cc2)N2CCN(c3ccccn3)CC2)c(=O)n1Cc1ccccn1.
What is the InChIKey of 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one?
The InChIKey is QIILCSNVKNNRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-20-18-24(35)26(28(36)34(20)19-23-6-2-4-12-30-23)27(21-8-10-22(29)11-9-21)33-16-14-32(15-17-33)25-7-3-5-13-31-25/h2-13,18,27,35H,14-17,19H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one?
3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one has a molecular weight of 485.56 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-4-hydroxy-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one is sourced from PubChem (CID 54692698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).