3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H25F6N7O2 — CID 171648290

IUPAC3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(c1ncc(C(F)(F)F)cn1)C1CCN(C(=O)CN2CCCC2c2cc(C(F)(F)F)c(=O)[nH]n2)CC1
InChIInChI=1S/C22H25F6N7O2/c1-33(20-29-10-13(11-30-20)21(23,24)25)14-4-7-34(8-5-14)18(36)12-35-6-2-3-17(35)16-9-15(22(26,27)28)19(37)32-31-16/h9-11,14,17H,2-8,12H2,1H3,(H,32,37)
InChIKeyCTTKVFHTARQNNG-UHFFFAOYSA-N
MW533.48 g/mol
LogP2.86
Rot. Bonds5

About 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648290) has the molecular formula C22H25F6N7O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648290
Molecular FormulaC22H25F6N7O2
Molecular Weight533.48 g/mol
Exact Mass533.20
IUPAC Name3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCN(c1ncc(C(F)(F)F)cn1)C1CCN(C(=O)CN2CCCC2c2cc(C(F)(F)F)c(=O)[nH]n2)CC1
InChIInChI=1S/C22H25F6N7O2/c1-33(20-29-10-13(11-30-20)21(23,24)25)14-4-7-34(8-5-14)18(36)12-35-6-2-3-17(35)16-9-15(22(26,27)28)19(37)32-31-16/h9-11,14,17H,2-8,12H2,1H3,(H,32,37)
InChIKeyCTTKVFHTARQNNG-UHFFFAOYSA-N
XLogP2.86
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648290) is 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CN(c1ncc(C(F)(F)F)cn1)C1CCN(C(=O)CN2CCCC2c2cc(C(F)(F)F)c(=O)[nH]n2)CC1.
What is the InChIKey of 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is CTTKVFHTARQNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N7O2/c1-33(20-29-10-13(11-30-20)21(23,24)25)14-4-7-34(8-5-14)18(36)12-35-6-2-3-17(35)16-9-15(22(26,27)28)19(37)32-31-16/h9-11,14,17H,2-8,12H2,1H3,(H,32,37).
What are the key properties of 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 533.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[4-[methyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).