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

C34H41F2N11O4 — CID 146445936

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

4-[2-[[3-(2,2-difluoro-3-methoxypropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146445936) has the molecular formula C34H41F2N11O4 and a molecular weight of 705.77 g/mol. Its IUPAC name is 4-[2-[[3-(2,2-difluoro-3-methoxypropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-(2,2-difluoro-3-methoxypropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146445936
• Molecular Formula: C34H41F2N11O4
• Molecular Weight: 705.77 g/mol
• Exact Mass: 705.33
• IUPAC Name: 4-[2-[[3-(2,2-difluoro-3-methoxypropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: COCC(F)(F)COc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C34H41F2N11O4/c1-22(15-45-21-40-43-44-45)51-31-11-23(3-4-24(31)12-37)25-13-38-33(39-14-25)41-30-16-46(42-32(30)50-20-34(35,36)19-48-2)26-5-7-27(8-6-26)47-28-9-10-29(47)18-49-17-28/h3-4,11,13-14,16,21-22,26-29H,5-10,15,17-20H2,1-2H3,(H,38,39,41)/t22?,26?,27?,28-,29+
• InChIKey: ZRXAXNKIIOMSJV-JVIYUWQNSA-N
• XLogP: 4.42
• TPSA: 163.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.77
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[3-(2,2-difluoro-3-methoxypropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146445936) is 4-[2-[[3-(2,2-difluoro-3-methoxypropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

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

The canonical SMILES for 4-[2-[[3-(2,2-difluoro-3-methoxypropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is COCC(F)(F)COc1nn(C2CCC(N3[C@@H]4CC[C@H]3COC4)CC2)cc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1.

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

The InChIKey is ZRXAXNKIIOMSJV-JVIYUWQNSA-N. The full InChI is InChI=1S/C34H41F2N11O4/c1-22(15-45-21-40-43-44-45)51-31-11-23(3-4-24(31)12-37)25-13-38-33(39-14-25)41-30-16-46(42-32(30)50-20-34(35,36)19-48-2)26-5-7-27(8-6-26)47-28-9-10-29(47)18-49-17-28/h3-4,11,13-14,16,21-22,26-29H,5-10,15,17-20H2,1-2H3,(H,38,39,41)/t22?,26?,27?,28-,29+.

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

4-[2-[[3-(2,2-difluoro-3-methoxypropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 705.77 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-(2,2-difluoro-3-methoxypropoxy)-1-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]cyclohexyl]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146445936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).