1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C18H18F3N7O2 — CID 86915465

IUPAC1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCn1ncc2c(N3CCN(C(=O)Cn4cc(C(F)(F)F)ccc4=O)CC3)ncnc21
InChIInChI=1S/C18H18F3N7O2/c1-25-16-13(8-24-25)17(23-11-22-16)27-6-4-26(5-7-27)15(30)10-28-9-12(18(19,20)21)2-3-14(28)29/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyBBAASRRBVUCMHE-UHFFFAOYSA-N
MW421.38 g/mol
LogP0.89
Rot. Bonds3

About 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 86915465) has the molecular formula C18H18F3N7O2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID86915465
Molecular FormulaC18H18F3N7O2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Name1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCn1ncc2c(N3CCN(C(=O)Cn4cc(C(F)(F)F)ccc4=O)CC3)ncnc21
InChIInChI=1S/C18H18F3N7O2/c1-25-16-13(8-24-25)17(23-11-22-16)27-6-4-26(5-7-27)15(30)10-28-9-12(18(19,20)21)2-3-14(28)29/h2-3,8-9,11H,4-7,10H2,1H3
InChIKeyBBAASRRBVUCMHE-UHFFFAOYSA-N
XLogP0.89
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 86915465) is 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is Cn1ncc2c(N3CCN(C(=O)Cn4cc(C(F)(F)F)ccc4=O)CC3)ncnc21.
What is the InChIKey of 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is BBAASRRBVUCMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N7O2/c1-25-16-13(8-24-25)17(23-11-22-16)27-6-4-26(5-7-27)15(30)10-28-9-12(18(19,20)21)2-3-14(28)29/h2-3,8-9,11H,4-7,10H2,1H3.
What are the key properties of 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 421.38 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 86915465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).