[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride

C43H59ClF4N14O6 — CID 157360601

About [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride

[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride (PubChem CID 157360601) has the molecular formula C43H59ClF4N14O6 and a molecular weight of 979.48 g/mol. Its IUPAC name is [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride.

Molecular Properties

• Compound Name: [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride
• PubChem CID: 157360601
• Molecular Formula: C43H59ClF4N14O6
• Molecular Weight: 979.48 g/mol
• Exact Mass: 978.44
• IUPAC Name: [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride
• SMILES: CCOC(=O)n1nc(Nc2nc(OCC)ncc2F)c2c1C(C)(C)NC2.CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1.CN1CCC(F)(C(=O)Cl)CC1
• InChI: InChI=1S/C20H27F2N7O2.C16H21FN6O3.C7H11ClFNO/c1-5-31-18-23-10-13(21)16(25-18)24-15-12-11-29(19(2,3)14(12)26-27-15)17(30)20(22)6-8-28(4)9-7-20;1-5-25-14-18-8-10(17)13(21-14)20-12-9-7-19-16(3,4)11(9)23(22-12)15(24)26-6-2;1-10-4-2-7(9,3-5-10)6(8)11/h10H,5-9,11H2,1-4H3,(H2,23,24,25,26,27);8,19H,5-7H2,1-4H3,(H,18,20,21,22);2-5H2,1H3
• InChIKey: BIPALDUCHPMBIK-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 222.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.48
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride?

The IUPAC name of [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride (CID 157360601) is [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride.

What is the SMILES notation for [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride?

The canonical SMILES for [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride is CCOC(=O)n1nc(Nc2nc(OCC)ncc2F)c2c1C(C)(C)NC2.CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1.CN1CCC(F)(C(=O)Cl)CC1.

What is the InChIKey of [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride?

The InChIKey is BIPALDUCHPMBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N7O2.C16H21FN6O3.C7H11ClFNO/c1-5-31-18-23-10-13(21)16(25-18)24-15-12-11-29(19(2,3)14(12)26-27-15)17(30)20(22)6-8-28(4)9-7-20;1-5-25-14-18-8-10(17)13(21-14)20-12-9-7-19-16(3,4)11(9)23(22-12)15(24)26-6-2;1-10-4-2-7(9,3-5-10)6(8)11/h10H,5-9,11H2,1-4H3,(H2,23,24,25,26,27);8,19H,5-7H2,1-4H3,(H,18,20,21,22);2-5H2,1H3.

What are the key properties of [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride?

[3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride has a molecular weight of 979.48 g/mol, XLogP of 5.98, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;ethyl 3-[(2-ethoxy-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;4-fluoro-1-methylpiperidine-4-carbonyl chloride is sourced from PubChem (CID 157360601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).