4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

C34H40F3N11O4 — CID 146446588

About 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146446588) has the molecular formula C34H40F3N11O4 and a molecular weight of 723.76 g/mol. Its IUPAC name is 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146446588
• Molecular Formula: C34H40F3N11O4
• Molecular Weight: 723.76 g/mol
• Exact Mass: 723.32
• IUPAC Name: 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCCCOC(F)(F)F)nc2)ccc1C#N
• InChI: InChI=1S/C34H40F3N11O4/c1-22(17-46-21-41-44-45-46)52-31-13-23(3-4-24(31)14-38)25-15-39-33(40-16-25)42-30-18-47(43-32(30)50-11-2-12-51-34(35,36)37)26-5-7-27(8-6-26)48-28-9-10-29(48)20-49-19-28/h3-4,13,15-16,18,21-22,26-29H,2,5-12,17,19-20H2,1H3,(H,39,40,42)/t22?,26?,27?,28-,29+
• InChIKey: WCPUGODVWQMTKB-JVIYUWQNSA-N
• XLogP: 5.06
• TPSA: 163.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.76
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The IUPAC name of 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146446588) is 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

What is the SMILES notation for 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The canonical SMILES for 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5[C@@H]6CC[C@H]5COC6)CC4)nc3OCCCOC(F)(F)F)nc2)ccc1C#N.

What is the InChIKey of 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The InChIKey is WCPUGODVWQMTKB-JVIYUWQNSA-N. The full InChI is InChI=1S/C34H40F3N11O4/c1-22(17-46-21-41-44-45-46)52-31-13-23(3-4-24(31)14-38)25-15-39-33(40-16-25)42-30-18-47(43-32(30)50-11-2-12-51-34(35,36)37)26-5-7-27(8-6-26)48-28-9-10-29(48)20-49-19-28/h3-4,13,15-16,18,21-22,26-29H,2,5-12,17,19-20H2,1H3,(H,39,40,42)/t22?,26?,27?,28-,29+.

What are the key properties of 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 723.76 g/mol, XLogP of 5.06, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]-3-[3-(trifluoromethoxy)propoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146446588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).