1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one

C24H31FN4O2 — CID 169094653

IUPAC1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2)CC1
InChIInChI=1S/C24H31FN4O2/c25-22-14-20(27-11-8-18(9-12-27)16-28-10-3-4-23(28)30)6-7-21(22)19-15-26-29(17-19)24-5-1-2-13-31-24/h6-7,14-15,17-18,24H,1-5,8-13,16H2
InChIKeyIWCLXDXLERRSRV-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.23
Rot. Bonds5

About 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one

1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 169094653) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID169094653
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2)CC1
InChIInChI=1S/C24H31FN4O2/c25-22-14-20(27-11-8-18(9-12-27)16-28-10-3-4-23(28)30)6-7-21(22)19-15-26-29(17-19)24-5-1-2-13-31-24/h6-7,14-15,17-18,24H,1-5,8-13,16H2
InChIKeyIWCLXDXLERRSRV-UHFFFAOYSA-N
XLogP4.23
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one (CID 169094653) is 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CCN(c2ccc(-c3cnn(C4CCCCO4)c3)c(F)c2)CC1.
What is the InChIKey of 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is IWCLXDXLERRSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c25-22-14-20(27-11-8-18(9-12-27)16-28-10-3-4-23(28)30)6-7-21(22)19-15-26-29(17-19)24-5-1-2-13-31-24/h6-7,14-15,17-18,24H,1-5,8-13,16H2.
What are the key properties of 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one?
1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 426.54 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[3-fluoro-4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 169094653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).