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

C20H25F3N6O — CID 126938052

IUPAC2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1nccc(C(F)(F)F)n1)CCC2
InChIInChI=1S/C20H25F3N6O/c21-20(22,23)17-7-8-24-19(26-17)25-13-15-5-1-2-9-28(15)10-11-29-18(30)12-14-4-3-6-16(14)27-29/h7-8,12,15H,1-6,9-11,13H2,(H,24,25,26)
InChIKeyPICUQLHKXGVRGC-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.51
Rot. Bonds6

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

2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126938052) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126938052
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1nccc(C(F)(F)F)n1)CCC2
InChIInChI=1S/C20H25F3N6O/c21-20(22,23)17-7-8-24-19(26-17)25-13-15-5-1-2-9-28(15)10-11-29-18(30)12-14-4-3-6-16(14)27-29/h7-8,12,15H,1-6,9-11,13H2,(H,24,25,26)
InChIKeyPICUQLHKXGVRGC-UHFFFAOYSA-N
XLogP2.51
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

5-(trifluoromethyl)-4-[[(2S)-1-[3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carbonyl]azetidin-1-yl]propan-2-yl]amino]-1H-pyridazin-6-one
CID 169929775
1-Cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
CID 2810981
4-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
CID 56862186
N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56879401
5-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}pyridazin-3(2H)-one
CID 56880788
Pyrrolidin-1-yl-[4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-yl]methanone
CID 56884515
5-amino-2,4-dioxo-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1H-pyrimidine-6-carboxamide
CID 117927088
3-amino-4,6-dioxo-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]-1H-pyridine-2-carboxamide
CID 118543409
N-methyl-1-oxo-2-prop-2-enyl-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]-7H-cyclopenta[c]pyridine-4-carboxamide
CID 149208178
(2E,4E,6Z)-4-[(E)-but-1-enyl]-N-ethylocta-2,4,6-trienamide;3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane
CID 153560026
5-[2-[4-[(3S)-3-(3,5-difluorocyclohexa-2,4-dien-1-yl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-1H-pyridin-2-one
CID 166859759
4-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-N-[(E)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pent-2-enyl]piperazine-1-carboxamide
CID 169596666

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126938052) is 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCCCC1CNc1nccc(C(F)(F)F)n1)CCC2.
What is the InChIKey of 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is PICUQLHKXGVRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O/c21-20(22,23)17-7-8-24-19(26-17)25-13-15-5-1-2-9-28(15)10-11-29-18(30)12-14-4-3-6-16(14)27-29/h7-8,12,15H,1-6,9-11,13H2,(H,24,25,26).
What are the key properties of 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 422.46 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126938052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).