methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate

C21H25F4N5O3 — CID 159404534

About methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate

methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 159404534) has the molecular formula C21H25F4N5O3 and a molecular weight of 471.46 g/mol. Its IUPAC name is methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 159404534
• Molecular Formula: C21H25F4N5O3
• Molecular Weight: 471.46 g/mol
• Exact Mass: 471.19
• IUPAC Name: methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
• SMILES: COC(=O)N1CCC1COc1cc(CC2CCC(F)(F)CC2)nc(-n2ccc(C(F)F)n2)n1
• InChI: InChI=1S/C21H25F4N5O3/c1-32-20(31)29-8-4-15(29)12-33-17-11-14(10-13-2-6-21(24,25)7-3-13)26-19(27-17)30-9-5-16(28-30)18(22)23/h5,9,11,13,15,18H,2-4,6-8,10,12H2,1H3
• InChIKey: LNTZIWMFVODLIT-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 82.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.46
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate (CID 159404534) is methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate is COC(=O)N1CCC1COc1cc(CC2CCC(F)(F)CC2)nc(-n2ccc(C(F)F)n2)n1.

What is the InChIKey of methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is LNTZIWMFVODLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O3/c1-32-20(31)29-8-4-15(29)12-33-17-11-14(10-13-2-6-21(24,25)7-3-13)26-19(27-17)30-9-5-16(28-30)18(22)23/h5,9,11,13,15,18H,2-4,6-8,10,12H2,1H3.

What are the key properties of methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?

methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 159404534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).