6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine

C31H28ClF5N8O2 — CID 169090425

IUPAC6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
SMILESFc1cc(Cl)ccc1COc1cc(C2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)nnc4n3C[C@@H]3CCO3)CC2)ccc1F
InChIInChI=1S/C31H28ClF5N8O2/c32-20-3-1-19(23(34)12-20)16-47-26-11-18(2-4-22(26)33)17-5-8-44(9-6-17)15-27-38-25-13-24(28-39-30(43-41-28)31(35,36)37)40-42-29(25)45(27)14-21-7-10-46-21/h1-4,11-13,17,21H,5-10,14-16H2,(H,39,41,43)/t21-/m0/s1
InChIKeyPXIBAUDZKFGJTA-NRFANRHFSA-N
MW675.06 g/mol
LogP6.31
Rot. Bonds9

About 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine

6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine (PubChem CID 169090425) has the molecular formula C31H28ClF5N8O2 and a molecular weight of 675.06 g/mol. Its IUPAC name is 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
PubChem CID169090425
Molecular FormulaC31H28ClF5N8O2
Molecular Weight675.06 g/mol
Exact Mass674.19
IUPAC Name6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
SMILESFc1cc(Cl)ccc1COc1cc(C2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)nnc4n3C[C@@H]3CCO3)CC2)ccc1F
InChIInChI=1S/C31H28ClF5N8O2/c32-20-3-1-19(23(34)12-20)16-47-26-11-18(2-4-22(26)33)17-5-8-44(9-6-17)15-27-38-25-13-24(28-39-30(43-41-28)31(35,36)37)40-42-29(25)45(27)14-21-7-10-46-21/h1-4,11-13,17,21H,5-10,14-16H2,(H,39,41,43)/t21-/m0/s1
InChIKeyPXIBAUDZKFGJTA-NRFANRHFSA-N
XLogP6.31
TPSA106.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.06
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine with MolForge

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Related Compounds

6-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]pyrimidin-4-yl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 167010345
6-[[4-[4-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoropyrimidin-2-yl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 169090778
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 169090808
6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]-2,2-dimethylpiperazin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine
CID 167010014
2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridine
CID 167010433
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167011150
1-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-4-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]piperazin-2-one
CID 175941466
2-[[4-[[6-[(4-chloro-2-fluorophenyl)methyl]-3-fluoro-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridine
CID 167003601
5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile
CID 167011258
5-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-7-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridazin-3-yl]-1H-1,2,4-triazole-3-carbonitrile
CID 167010296
3-[6-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 175953173
2-[(4-chloro-2-fluorophenyl)methoxy]-7-[[3-[[(2S)-oxolan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine
CID 175953071

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine?
The IUPAC name of 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine (CID 169090425) is 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine is Fc1cc(Cl)ccc1COc1cc(C2CCN(Cc3nc4cc(-c5n[nH]c(C(F)(F)F)n5)nnc4n3C[C@@H]3CCO3)CC2)ccc1F.
What is the InChIKey of 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine?
The InChIKey is PXIBAUDZKFGJTA-NRFANRHFSA-N. The full InChI is InChI=1S/C31H28ClF5N8O2/c32-20-3-1-19(23(34)12-20)16-47-26-11-18(2-4-22(26)33)17-5-8-44(9-6-17)15-27-38-25-13-24(28-39-30(43-41-28)31(35,36)37)40-42-29(25)45(27)14-21-7-10-46-21/h1-4,11-13,17,21H,5-10,14-16H2,(H,39,41,43)/t21-/m0/s1.
What are the key properties of 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine?
6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine has a molecular weight of 675.06 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]piperidin-1-yl]methyl]-7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 169090425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).