2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C17H20FN5O — CID 126865051

IUPAC2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3ncncc3F)CC1)CCC2
InChIInChI=1S/C17H20FN5O/c18-14-9-19-11-20-17(14)22-6-4-12(5-7-22)10-23-16(24)8-13-2-1-3-15(13)21-23/h8-9,11-12H,1-7,10H2
InChIKeyKPKPBSLLFQYKCJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.58
Rot. Bonds3

About 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126865051) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126865051
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CC1CCN(c3ncncc3F)CC1)CCC2
InChIInChI=1S/C17H20FN5O/c18-14-9-19-11-20-17(14)22-6-4-12(5-7-22)10-23-16(24)8-13-2-1-3-15(13)21-23/h8-9,11-12H,1-7,10H2
InChIKeyKPKPBSLLFQYKCJ-UHFFFAOYSA-N
XLogP1.58
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one with MolForge

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Related Compounds

[1-(4-amino-5-fluoropyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazol-2-yl]methanone
CID 146251390
(7S)-7-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 168798780
(7R)-2-methyl-7-[methyl-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 171493357
(7R)-7-[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 176022178
N-methyl-N-[(7R)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
CID 176022217
3-[1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 176045181
3-[(3R)-1-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 176045182
N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanamide
CID 178181801
7-[[3-Oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 178181803
2-({1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}methyl)-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
CID 126851795
2-{[1-(5-Fluoropyrimidin-2-yl)piperidin-4-yl]methyl}-6-methyl-2,3-dihydropyridazin-3-one
CID 126854357
2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methyl)-2H,3H,5H,6H,7H-cyclopenta[c]pyridazin-3-one
CID 126855734

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126865051) is 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CC1CCN(c3ncncc3F)CC1)CCC2.
What is the InChIKey of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is KPKPBSLLFQYKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c18-14-9-19-11-20-17(14)22-6-4-12(5-7-22)10-23-16(24)8-13-2-1-3-15(13)21-23/h8-9,11-12H,1-7,10H2.
What are the key properties of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 329.38 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126865051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).