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

C26H25F3N10O3 — CID 175569633

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

4-[2-[[1-(4-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 175569633) has the molecular formula C26H25F3N10O3 and a molecular weight of 582.55 g/mol. Its IUPAC name is 4-[2-[[1-(4-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)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-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 175569633
• Molecular Formula: C26H25F3N10O3
• Molecular Weight: 582.55 g/mol
• Exact Mass: 582.21
• IUPAC Name: 4-[2-[[1-(4-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)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(=O)CC4)nc3OC(F)C(F)F)nc2)ccc1C#N
• InChI: InChI=1S/C26H25F3N10O3/c1-15(12-38-14-33-36-37-38)41-22-8-16(2-3-17(22)9-30)18-10-31-26(32-11-18)34-21-13-39(19-4-6-20(40)7-5-19)35-25(21)42-24(29)23(27)28/h2-3,8,10-11,13-15,19,23-24H,4-7,12H2,1H3,(H,31,32,34)/t15-,24?/m0/s1
• InChIKey: LMOBXPIWPRVYSF-FZADBTJQSA-N
• XLogP: 4.03
• TPSA: 158.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-(4-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)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-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 175569633) is 4-[2-[[1-(4-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)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-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)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-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)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(=O)CC4)nc3OC(F)C(F)F)nc2)ccc1C#N.

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

The InChIKey is LMOBXPIWPRVYSF-FZADBTJQSA-N. The full InChI is InChI=1S/C26H25F3N10O3/c1-15(12-38-14-33-36-37-38)41-22-8-16(2-3-17(22)9-30)18-10-31-26(32-11-18)34-21-13-39(19-4-6-20(40)7-5-19)35-25(21)42-24(29)23(27)28/h2-3,8,10-11,13-15,19,23-24H,4-7,12H2,1H3,(H,31,32,34)/t15-,24?/m0/s1.

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

4-[2-[[1-(4-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 582.55 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(4-oxocyclohexyl)-3-(1,2,2-trifluoroethoxy)pyrazol-4-yl]amino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 175569633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).