2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

C21H27F3N6O — CID 126938273

IUPAC2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1ccc(C(F)(F)F)nn1)CCCC2
InChIInChI=1S/C21H27F3N6O/c22-21(23,24)18-8-9-19(27-26-18)25-14-16-6-3-4-10-29(16)11-12-30-20(31)13-15-5-1-2-7-17(15)28-30/h8-9,13,16H,1-7,10-12,14H2,(H,25,27)
InChIKeyPJMUXHZTSXRCNP-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.90
Rot. Bonds6

About 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126938273) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126938273
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1ccc(C(F)(F)F)nn1)CCCC2
InChIInChI=1S/C21H27F3N6O/c22-21(23,24)18-8-9-19(27-26-18)25-14-16-6-3-4-10-29(16)11-12-30-20(31)13-15-5-1-2-7-17(15)28-30/h8-9,13,16H,1-7,10-12,14H2,(H,25,27)
InChIKeyPJMUXHZTSXRCNP-UHFFFAOYSA-N
XLogP2.90
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-[(5,6,7,8-tetrahydrocinnolin-3-ylamino)methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938134
2-[2-[2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938039
2-[2-[2-[([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938050
2-[2-[2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126938231
2-[2-[2-[(pyrido[2,3-b]pyrazin-6-ylamino)methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938116
2-[2-[2-[(cyclobutylamino)methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126938267
2-[2-[2-[[(6-tert-butylpyridazin-3-yl)amino]methyl]piperidin-1-yl]ethyl]-6-methylpyridazin-3-one
CID 126937711
2-[2-[2-[(1,3-oxazol-2-ylamino)methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126938277
2-[2-[2-[[(2-oxo-1H-pyrazin-3-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126938291
6-tert-butyl-2-[2-[2-[[(6-methylpyridazin-3-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
CID 126937882
N-[[1-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]piperidin-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 126938157
2-[2-[2-[(1H-benzimidazol-2-ylamino)methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126938056

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126938273) is 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CCN1CCCCC1CNc1ccc(C(F)(F)F)nn1)CCCC2.
What is the InChIKey of 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is PJMUXHZTSXRCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O/c22-21(23,24)18-8-9-19(27-26-18)25-14-16-6-3-4-10-29(16)11-12-30-20(31)13-15-5-1-2-7-17(15)28-30/h8-9,13,16H,1-7,10-12,14H2,(H,25,27).
What are the key properties of 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 436.48 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126938273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).