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

C35H31ClF4N8O2 — CID 167010560

About 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

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 (PubChem CID 167010560) has the molecular formula C35H31ClF4N8O2 and a molecular weight of 707.13 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167010560
• Molecular Formula: C35H31ClF4N8O2
• Molecular Weight: 707.13 g/mol
• Exact Mass: 706.22
• IUPAC Name: 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
• SMILES: C[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)cnc5n4CC4(C#N)CCC4)CC3)c2O1
• InChI: InChI=1S/C35H31ClF4N8O2/c1-33(24-7-6-22(36)15-25(24)37)49-27-5-2-4-23(29(27)50-33)20-8-12-47(13-9-20)17-28-43-26-14-21(30-44-32(46-45-30)35(38,39)40)16-42-31(26)48(28)19-34(18-41)10-3-11-34/h2,4-7,14-16,20H,3,8-13,17,19H2,1H3,(H,44,45,46)/t33-/m0/s1
• InChIKey: HSWBXALPVXGAPR-XIFFEERXSA-N
• XLogP: 7.75
• TPSA: 117.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.13
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@]1(c2ccc(Cl)cc2F)Oc2cccc(C3CCN(Cc4nc5cc(-c6n[nH]c(C(F)(F)F)n6)cnc5n4CC4(C#N)CCC4)CC3)c2O1.

What is the InChIKey of 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?

The InChIKey is HSWBXALPVXGAPR-XIFFEERXSA-N. The full InChI is InChI=1S/C35H31ClF4N8O2/c1-33(24-7-6-22(36)15-25(24)37)49-27-5-2-4-23(29(27)50-33)20-8-12-47(13-9-20)17-28-43-26-14-21(30-44-32(46-45-30)35(38,39)40)16-42-31(26)48(28)19-34(18-41)10-3-11-34/h2,4-7,14-16,20H,3,8-13,17,19H2,1H3,(H,44,45,46)/t33-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 707.13 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167010560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).