benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate

C29H26F3N5O2S — CID 70119450

IUPACbenzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
SMILESCSc1nccc(-c2cc(C3CCN(C(=O)OCc4ccccc4)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H26F3N5O2S/c1-40-27-33-13-10-24(34-27)23-17-25(35-36-26(23)21-8-5-9-22(16-21)29(30,31)32)20-11-14-37(15-12-20)28(38)39-18-19-6-3-2-4-7-19/h2-10,13,16-17,20H,11-12,14-15,18H2,1H3
InChIKeyRDPVBBQLRCXBGF-UHFFFAOYSA-N
MW565.62 g/mol
LogP6.86
Rot. Bonds6

About benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate

benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate (PubChem CID 70119450) has the molecular formula C29H26F3N5O2S and a molecular weight of 565.62 g/mol. Its IUPAC name is benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
PubChem CID70119450
Molecular FormulaC29H26F3N5O2S
Molecular Weight565.62 g/mol
Exact Mass565.18
IUPAC Namebenzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
SMILESCSc1nccc(-c2cc(C3CCN(C(=O)OCc4ccccc4)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H26F3N5O2S/c1-40-27-33-13-10-24(34-27)23-17-25(35-36-26(23)21-8-5-9-22(16-21)29(30,31)32)20-11-14-37(15-12-20)28(38)39-18-19-6-3-2-4-7-19/h2-10,13,16-17,20H,11-12,14-15,18H2,1H3
InChIKeyRDPVBBQLRCXBGF-UHFFFAOYSA-N
XLogP6.86
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[1-methyl-5-[2-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 10770417
4-(2-fluoro-4-pyridinyl)-6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazine
CID 22948755
benzyl 4-[5-(2-fluoro-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylate
CID 54080643
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
CID 137499436
4-[6-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-benzylpyrimidin-2-amine
CID 142068756
2-methylsulfanyl-4-[3-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]pyrimidine
CID 18317248
3-(2-methylsulfanylpyrimidin-4-yl)-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyrimidin-7-amine
CID 23000361
2-methylsulfanyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 68823165
N-benzyl-4-[6-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 142068787
benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 141274437
2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 15604008
N-benzyl-4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 142068778

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate (CID 70119450) is benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate is CSc1nccc(-c2cc(C3CCN(C(=O)OCc4ccccc4)CC3)nnc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
The InChIKey is RDPVBBQLRCXBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2S/c1-40-27-33-13-10-24(34-27)23-17-25(35-36-26(23)21-8-5-9-22(16-21)29(30,31)32)20-11-14-37(15-12-20)28(38)39-18-19-6-3-2-4-7-19/h2-10,13,16-17,20H,11-12,14-15,18H2,1H3.
What are the key properties of benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate has a molecular weight of 565.62 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70119450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).