methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate

C60H74F8N18O11 — CID 158791506

About methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate

methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate (PubChem CID 158791506) has the molecular formula C60H74F8N18O11 and a molecular weight of 1375.35 g/mol. Its IUPAC name is methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate
• PubChem CID: 158791506
• Molecular Formula: C60H74F8N18O11
• Molecular Weight: 1375.35 g/mol
• Exact Mass: 1374.57
• IUPAC Name: methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate
• SMILES: COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(C(F)F)n3)n2)C1.COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(C=O)n3)n2)C1.COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(CO)n3)n2)C1
• InChI: InChI=1S/C20H24F4N6O3.C20H26F2N6O4.C20H24F2N6O4/c1-11-8-30(28-16(11)17(21)22)18-26-14(25-12-3-5-20(23,24)6-4-12)7-15(27-18)33-13-9-29(10-13)19(31)32-2;2*1-12-8-28(26-15(12)11-29)18-24-16(23-13-3-5-20(21,22)6-4-13)7-17(25-18)32-14-9-27(10-14)19(30)31-2/h7-8,12-13,17H,3-6,9-10H2,1-2H3,(H,25,26,27);7-8,13-14,29H,3-6,9-11H2,1-2H3,(H,23,24,25);7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,23,24,25)
• InChIKey: ISIICILYXBNGBW-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 320.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.35
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate?

The IUPAC name of methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate (CID 158791506) is methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate.

What is the SMILES notation for methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate?

The canonical SMILES for methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate is COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(C(F)F)n3)n2)C1.COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(C=O)n3)n2)C1.COC(=O)N1CC(Oc2cc(NC3CCC(F)(F)CC3)nc(-n3cc(C)c(CO)n3)n2)C1.

What is the InChIKey of methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate?

The InChIKey is ISIICILYXBNGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N6O3.C20H26F2N6O4.C20H24F2N6O4/c1-11-8-30(28-16(11)17(21)22)18-26-14(25-12-3-5-20(23,24)6-4-12)7-15(27-18)33-13-9-29(10-13)19(31)32-2;2*1-12-8-28(26-15(12)11-29)18-24-16(23-13-3-5-20(21,22)6-4-13)7-17(25-18)32-14-9-27(10-14)19(30)31-2/h7-8,12-13,17H,3-6,9-10H2,1-2H3,(H,25,26,27);7-8,13-14,29H,3-6,9-11H2,1-2H3,(H,23,24,25);7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,23,24,25).

What are the key properties of methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate?

methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate has a molecular weight of 1375.35 g/mol, XLogP of 8.61, 18 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(difluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-formyl-4-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidine-1-carboxylate;methyl 3-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(hydroxymethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 158791506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).