8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one

C20H20F3N7O2 — CID 168994396

IUPAC8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(CCCc1n[nH]c(=O)c2cccnc12)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)13-11-25-19(26-12-13)30-9-7-29(8-10-30)16(31)5-1-4-15-17-14(3-2-6-24-17)18(32)28-27-15/h2-3,6,11-12H,1,4-5,7-10H2,(H,28,32)
InChIKeyQNEBSAPQOYZBRZ-UHFFFAOYSA-N
MW447.42 g/mol
LogP1.80
Rot. Bonds5

About 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one

8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 168994396) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one
PubChem CID168994396
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one
SMILESO=C(CCCc1n[nH]c(=O)c2cccnc12)N1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H20F3N7O2/c21-20(22,23)13-11-25-19(26-12-13)30-9-7-29(8-10-30)16(31)5-1-4-15-17-14(3-2-6-24-17)18(32)28-27-15/h2-3,6,11-12H,1,4-5,7-10H2,(H,28,32)
InChIKeyQNEBSAPQOYZBRZ-UHFFFAOYSA-N
XLogP1.80
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(4-Fluoro-3-{[4-(pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132954
4-[(4-Fluoro-3-{[4-(pyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132952
4-[(3-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}phenyl)methyl]-1,2-dihydrophthalazin-1-one
CID 25132953
2-(2-aminopyrimidin-4-yl)-1-(2,2,2-trifluoroethyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585147
2-(2-aminopyrimidin-4-yl)-1-(4,4,4-trifluorobutyl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585149
2-(2-aminopyrimidin-4-yl)-1-(1-methylpiperidin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 23585248
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-pyrrolidine-1-carbonyl)-pyridin-3-yl]-amide
CID 54760567
6-cyclopropyl-N-[4-(dimethylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
CID 54760756
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyridine-2-carboxylic acid [4-(3,3-difluoro-azetidine-1-carbonyl)-pyridin-3-yl]-amide
CID 70116466
8-[[4-fluoro-3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25117637
8-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
CID 25122977
3-amino-N-[4-(2-amino-6-methylpyrimidin-4-yl)-3-pyridinyl]-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 68162802

Frequently Asked Questions

What is the IUPAC name of 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one (CID 168994396) is 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one is O=C(CCCc1n[nH]c(=O)c2cccnc12)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is QNEBSAPQOYZBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c21-20(22,23)13-11-25-19(26-12-13)30-9-7-29(8-10-30)16(31)5-1-4-15-17-14(3-2-6-24-17)18(32)28-27-15/h2-3,6,11-12H,1,4-5,7-10H2,(H,28,32).
What are the key properties of 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one?
8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 447.42 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-6H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 168994396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).