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

C43H59ClF4N14O6 — CID 157472117

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

ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride (PubChem CID 157472117) has the molecular formula C43H59ClF4N14O6 and a molecular weight of 979.48 g/mol. Its IUPAC name is ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride.

Molecular Properties

• Compound Name: ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride
• PubChem CID: 157472117
• Molecular Formula: C43H59ClF4N14O6
• Molecular Weight: 979.48 g/mol
• Exact Mass: 978.44
• IUPAC Name: ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride
• SMILES: CCOC(=O)n1nc(Nc2nc(COC)ncc2F)c2c1C(C)(C)NC2.CN1CCC(F)(C(=O)Cl)CC1.COCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1
• InChI: InChI=1S/C20H27F2N7O2.C16H21FN6O3.C7H11ClFNO/c1-19(2)15-12(10-29(19)18(30)20(22)5-7-28(3)8-6-20)16(27-26-15)25-17-13(21)9-23-14(24-17)11-31-4;1-5-26-15(24)23-12-9(6-19-16(12,2)3)13(22-23)21-14-10(17)7-18-11(20-14)8-25-4;1-10-4-2-7(9,3-5-10)6(8)11/h9H,5-8,10-11H2,1-4H3,(H2,23,24,25,26,27);7,19H,5-6,8H2,1-4H3,(H,18,20,21,22);2-5H2,1H3
• InChIKey: BVDVIWSXNYMSIB-UHFFFAOYSA-N
• XLogP: 5.47
• 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	5.47
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 ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride?

The IUPAC name of ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride (CID 157472117) is ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride.

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

The canonical SMILES for ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride is CCOC(=O)n1nc(Nc2nc(COC)ncc2F)c2c1C(C)(C)NC2.CN1CCC(F)(C(=O)Cl)CC1.COCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1.

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

The InChIKey is BVDVIWSXNYMSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N7O2.C16H21FN6O3.C7H11ClFNO/c1-19(2)15-12(10-29(19)18(30)20(22)5-7-28(3)8-6-20)16(27-26-15)25-17-13(21)9-23-14(24-17)11-31-4;1-5-26-15(24)23-12-9(6-19-16(12,2)3)13(22-23)21-14-10(17)7-18-11(20-14)8-25-4;1-10-4-2-7(9,3-5-10)6(8)11/h9H,5-8,10-11H2,1-4H3,(H2,23,24,25,26,27);7,19H,5-6,8H2,1-4H3,(H,18,20,21,22);2-5H2,1H3.

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

ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride has a molecular weight of 979.48 g/mol, XLogP of 5.47, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-4,5-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate;[3-[[5-fluoro-2-(methoxymethyl)pyrimidin-4-yl]amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;4-fluoro-1-methylpiperidine-4-carbonyl chloride is sourced from PubChem (CID 157472117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).