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

C32H39F2N11O4 — CID 146445991

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

4-[2-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146445991) has the molecular formula C32H39F2N11O4 and a molecular weight of 679.73 g/mol. Its IUPAC name is 4-[2-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146445991
• Molecular Formula: C32H39F2N11O4
• Molecular Weight: 679.73 g/mol
• Exact Mass: 679.32
• IUPAC Name: 4-[2-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)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)nc2)ccc1C#N
• InChI: InChI=1S/C32H39F2N11O4/c1-22(18-44-21-38-41-42-44)49-29-14-23(2-3-24(29)15-35)25-16-36-32(37-17-25)39-28-19-45(40-31(28)48-13-12-47-20-30(33)34)27-6-4-26(5-7-27)43-8-10-46-11-9-43/h2-3,14,16-17,19,21-22,26-27,30H,4-13,18,20H2,1H3,(H,36,37,39)/t22-,26?,27?/m0/s1
• InChIKey: YPFHSOYYPYQCIU-CCGQDMKZSA-N
• XLogP: 3.89
• TPSA: 163.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.73
LogP ≤ 5	3.89
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-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146445991) is 4-[2-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)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-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)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)nc2)ccc1C#N.

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

The InChIKey is YPFHSOYYPYQCIU-CCGQDMKZSA-N. The full InChI is InChI=1S/C32H39F2N11O4/c1-22(18-44-21-38-41-42-44)49-29-14-23(2-3-24(29)15-35)25-16-36-32(37-17-25)39-28-19-45(40-31(28)48-13-12-47-20-30(33)34)27-6-4-26(5-7-27)43-8-10-46-11-9-43/h2-3,14,16-17,19,21-22,26-27,30H,4-13,18,20H2,1H3,(H,36,37,39)/t22-,26?,27?/m0/s1.

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

4-[2-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 679.73 g/mol, XLogP of 3.89, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-[2-(2,2-difluoroethoxy)ethoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146445991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).