6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile

C34H31F3N8O3 — CID 167009952

IUPAC6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile
SMILESCC1(c2ccc(C#N)cn2)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)ccc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C34H31F3N8O3/c1-33(28-8-5-20(16-38)17-39-28)47-27-4-2-3-24(30(27)48-33)21-9-12-44(13-10-21)19-29-40-25-15-22(31-41-32(43-42-31)34(35,36)37)6-7-26(25)45(29)18-23-11-14-46-23/h2-8,15,17,21,23H,9-14,18-19H2,1H3,(H,41,42,43)/t23-,33?/m0/s1
InChIKeySWSRATFGAYVFBX-SBYCOZGSSA-N
MW656.67 g/mol
LogP5.92
Rot. Bonds7

About 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile

6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile (PubChem CID 167009952) has the molecular formula C34H31F3N8O3 and a molecular weight of 656.67 g/mol. Its IUPAC name is 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile
PubChem CID167009952
Molecular FormulaC34H31F3N8O3
Molecular Weight656.67 g/mol
Exact Mass656.25
IUPAC Name6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile
SMILESCC1(c2ccc(C#N)cn2)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)ccc5n4C[C@@H]4CCO4)CC3)c2O1
InChIInChI=1S/C34H31F3N8O3/c1-33(28-8-5-20(16-38)17-39-28)47-27-4-2-3-24(30(27)48-33)21-9-12-44(13-10-21)19-29-40-25-15-22(31-41-32(43-42-31)34(35,36)37)6-7-26(25)45(29)18-23-11-14-46-23/h2-8,15,17,21,23H,9-14,18-19H2,1H3,(H,41,42,43)/t23-,33?/m0/s1
InChIKeySWSRATFGAYVFBX-SBYCOZGSSA-N
XLogP5.92
TPSA127.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[2-(4-chlorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazole
CID 167011099
3-[2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 169090423
3-fluoro-4-[(2S)-2-methyl-4-[1-[[7-[[(2S)-oxetan-2-yl]methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 169090796
3-fluoro-4-[2-methyl-4-[1-[[7-(oxetan-2-ylmethyl)-3-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridazin-6-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167011323
4-[4-[1-[[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-2-yl]methyl]piperidin-4-yl]-2-methyl-1,3-benzodioxol-2-yl]-3-fluorobenzonitrile
CID 167011328
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 167009979
3-fluoro-4-[2-methyl-4-[1-[[6-(5-methyl-1H-1,2,4-triazol-3-yl)-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]benzonitrile
CID 167010213
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-(5-methylpyrimidin-2-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
CID 169090666
2-[[(3S,4S)-4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-3-fluoropiperidin-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 176849346
5-[6-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]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 169090635
2-[[4-[2-(4-cyano-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-N-(3,7-dimethyl-2H-indazol-5-yl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
CID 170133322
1-[[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-b]pyridin-3-yl]methyl]cyclobutane-1-carbonitrile
CID 167010560

Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile (CID 167009952) is 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile is CC1(c2ccc(C#N)cn2)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)ccc5n4C[C@@H]4CCO4)CC3)c2O1.
What is the InChIKey of 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile?
The InChIKey is SWSRATFGAYVFBX-SBYCOZGSSA-N. The full InChI is InChI=1S/C34H31F3N8O3/c1-33(28-8-5-20(16-38)17-39-28)47-27-4-2-3-24(30(27)48-33)21-9-12-44(13-10-21)19-29-40-25-15-22(31-41-32(43-42-31)34(35,36)37)6-7-26(25)45(29)18-23-11-14-46-23/h2-8,15,17,21,23H,9-14,18-19H2,1H3,(H,41,42,43)/t23-,33?/m0/s1.
What are the key properties of 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile?
6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile has a molecular weight of 656.67 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-4-[1-[[1-[[(2S)-oxetan-2-yl]methyl]-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1,3-benzodioxol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167009952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).