4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile

C23H29F3N6O — CID 142547111

IUPAC4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCC(C)CCCc1ncccc1C(N1CCN(c2cn[nH]c(=O)c2C#N)C(C)C1)C(F)(F)F
InChIInChI=1S/C23H29F3N6O/c1-15(2)6-4-8-19-17(7-5-9-28-19)21(23(24,25)26)31-10-11-32(16(3)14-31)20-13-29-30-22(33)18(20)12-27/h5,7,9,13,15-16,21H,4,6,8,10-11,14H2,1-3H3,(H,30,33)
InChIKeyTWUCLWRATMWDJD-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.83
Rot. Bonds7

About 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile

4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (PubChem CID 142547111) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
PubChem CID142547111
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile
SMILESCC(C)CCCc1ncccc1C(N1CCN(c2cn[nH]c(=O)c2C#N)C(C)C1)C(F)(F)F
InChIInChI=1S/C23H29F3N6O/c1-15(2)6-4-8-19-17(7-5-9-28-19)21(23(24,25)26)31-10-11-32(16(3)14-31)20-13-29-30-22(33)18(20)12-27/h5,7,9,13,15-16,21H,4,6,8,10-11,14H2,1-3H3,(H,30,33)
InChIKeyTWUCLWRATMWDJD-UHFFFAOYSA-N
XLogP3.83
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-butyryl)-piperazin-1-yl]-acetonitrile
CID 10364589
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-but-2-enoyl)-piperazin-1-yl]-acetonitrile
CID 10409530
2-(2-methyl-3-pyridinyl)-2-[4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
CID 10454455
5-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138484037
5-[methyl(2-phenylethyl)amino]-2-(2-pyridinylmethyl)-3(2H)-pyridazinone
CID 28346706
5-chloro-4-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 155551823
2-(4-Benzyl-1-piperazinyl)-N'-(2-pyridinylmethylene)acetohydrazide
CID 9664895
3-(4-benzhydrylpiperazin-1-yl)-N-[(Z)-pyridin-3-ylmethylideneamino]propanamide
CID 6060514
(E)-3-(4-benzhydrylpiperazin-1-yl)-N'-(pyridin-3-ylmethylene)propanehydrazide
CID 9656486
Sdccgsbi-0114488.P001
CID 29149728
6-(3,5-Difluorophenyl)-2-[[6-(5-methyl-2-pyridinyl)-2-pyridinyl]methyl]pyridazin-3-one
CID 44251614
1-[2-Amino-1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]piperidine-4-carboxamide
CID 58228280

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The IUPAC name of 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile (CID 142547111) is 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile.
What is the SMILES notation for 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The canonical SMILES for 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is CC(C)CCCc1ncccc1C(N1CCN(c2cn[nH]c(=O)c2C#N)C(C)C1)C(F)(F)F.
What is the InChIKey of 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
The InChIKey is TWUCLWRATMWDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-15(2)6-4-8-19-17(7-5-9-28-19)21(23(24,25)26)31-10-11-32(16(3)14-31)20-13-29-30-22(33)18(20)12-27/h5,7,9,13,15-16,21H,4,6,8,10-11,14H2,1-3H3,(H,30,33).
What are the key properties of 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile?
4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile has a molecular weight of 462.52 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[2,2,2-trifluoro-1-[2-(4-methylpentyl)-3-pyridinyl]ethyl]piperazin-1-yl]-6-oxo-1H-pyridazine-5-carbonitrile is sourced from PubChem (CID 142547111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).