4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C32H38F3N11O4 — CID 153467208

About 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 153467208) has the molecular formula C32H38F3N11O4 and a molecular weight of 697.72 g/mol. Its IUPAC name is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 153467208
• Molecular Formula: C32H38F3N11O4
• Molecular Weight: 697.72 g/mol
• Exact Mass: 697.31
• IUPAC Name: 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCOCC(F)(F)F)nc2)ccc1C#N
• InChI: InChI=1S/C32H38F3N11O4/c1-22(18-45-21-39-42-43-45)50-29-14-23(2-3-24(29)15-36)25-16-37-31(38-17-25)40-28-19-46(41-30(28)49-13-12-48-20-32(33,34)35)27-6-4-26(5-7-27)44-8-10-47-11-9-44/h2-3,14,16-17,19,21-22,26-27H,4-13,18,20H2,1H3,(H,37,38,40)/t22-,26?,27?/m0/s1
• InChIKey: RXWJGUMGWQXRGY-CCGQDMKZSA-N
• XLogP: 4.18
• TPSA: 163.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.72
LogP ≤ 5	4.18
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-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 153467208) is 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCOCC(F)(F)F)nc2)ccc1C#N.

What is the InChIKey of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is RXWJGUMGWQXRGY-CCGQDMKZSA-N. The full InChI is InChI=1S/C32H38F3N11O4/c1-22(18-45-21-39-42-43-45)50-29-14-23(2-3-24(29)15-36)25-16-37-31(38-17-25)40-28-19-46(41-30(28)49-13-12-48-20-32(33,34)35)27-6-4-26(5-7-27)44-8-10-47-11-9-44/h2-3,14,16-17,19,21-22,26-27H,4-13,18,20H2,1H3,(H,37,38,40)/t22-,26?,27?/m0/s1.

What are the key properties of 4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 697.72 g/mol, XLogP of 4.18, 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-morpholin-4-ylcyclohexyl)-3-[2-(2,2,2-trifluoroethoxy)ethoxy]pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 153467208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).