2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C18H21F3N6O — CID 126914517

IUPAC2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3cc(C(F)(F)F)ncn3)CC1)CCC2
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)15-11-16(23-12-22-15)26-7-4-25(5-8-26)6-9-27-17(28)10-13-2-1-3-14(13)24-27/h10-12H,1-9H2
InChIKeyKECIXIOHJMYCKR-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.36
Rot. Bonds4

About 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126914517) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126914517
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCN(c3cc(C(F)(F)F)ncn3)CC1)CCC2
InChIInChI=1S/C18H21F3N6O/c19-18(20,21)15-11-16(23-12-22-15)26-7-4-25(5-8-26)6-9-27-17(28)10-13-2-1-3-14(13)24-27/h10-12H,1-9H2
InChIKeyKECIXIOHJMYCKR-UHFFFAOYSA-N
XLogP1.36
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-6-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazine-1-carbonyl)pyridazin-3(2H)-one
CID 91631493
2-(2-oxo-2-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)ethyl)pyridazin-3(2H)-one
CID 91631519
5,6-dimethyl-3-(2-oxo-2-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)ethyl)pyrimidin-4(3H)-one
CID 91631513
Cyclohex-3-en-1-yl(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)methanone
CID 91631512
[(1R)-cyclohex-3-en-1-yl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 100736897
[(1S)-cyclohex-3-en-1-yl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 100736907
2,2,2-Trifluoro-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108755267
1-{4-[6-(Difluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one
CID 126850017
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-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methyl)-2,3,5,6,7,8-hexahydrocinnolin-3-one
CID 126854329
2-({1-[6-(Trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}methyl)-2,3,5,6,7,8-hexahydrocinnolin-3-one
CID 126854330
6-Methyl-2-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methyl)-2,3-dihydropyridazin-3-one
CID 126854359

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126914517) is 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCN(c3cc(C(F)(F)F)ncn3)CC1)CCC2.
What is the InChIKey of 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is KECIXIOHJMYCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c19-18(20,21)15-11-16(23-12-22-15)26-7-4-25(5-8-26)6-9-27-17(28)10-13-2-1-3-14(13)24-27/h10-12H,1-9H2.
What are the key properties of 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 394.40 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126914517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).