disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate

C71H103BCl3F6N21Na2O8 — CID 165048108

About disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate

disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate (PubChem CID 165048108) has the molecular formula C71H103BCl3F6N21Na2O8 and a molecular weight of 1655.88 g/mol. Its IUPAC name is disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate.

Molecular Properties

• Compound Name: disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate
• PubChem CID: 165048108
• Molecular Formula: C71H103BCl3F6N21Na2O8
• Molecular Weight: 1655.88 g/mol
• Exact Mass: 1653.72
• IUPAC Name: disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate
• SMILES: C.C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1.CC(Cl)Cl.CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1.CN1CCC(F)(C(=O)N2Cc3c(Nc4nc(Cl)ncc4F)n[nH]c3C2(C)C)CC1.O=CO[O-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C20H27F2N7O.C20H25F2N7O.C18H22ClF2N7O.C8H15BO2.C2H4Cl2.CH2O3.2CH4.2Na.H/c2*1-5-14-23-10-13(21)17(24-14)25-16-12-11-29(19(2,3)15(12)26-27-16)18(30)20(22)6-8-28(4)9-7-20;1-17(2)12-10(9-28(17)15(29)18(21)4-6-27(3)7-5-18)13(26-25-12)23-14-11(20)8-22-16(19)24-14;1-6-9-10-7(2,3)8(4,5)11-9;1-2(3)4;2-1-4-3;;;;;/h10H,5-9,11H2,1-4H3,(H2,23,24,25,26,27);5,10H,1,6-9,11H2,2-4H3,(H2,23,24,25,26,27);8H,4-7,9H2,1-3H3,(H2,22,23,24,25,26);6H,1H2,2-5H3;2H,1H3;1,3H;2*1H4;;;/q;;;;;;;;2*+1;-1/p-1
• InChIKey: WTBLXGKJAIBSNK-UHFFFAOYSA-M
• XLogP: 5.58
• TPSA: 337.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1655.88
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate?

The IUPAC name of disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate (CID 165048108) is disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate.

What is the SMILES notation for disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate?

The canonical SMILES for disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate is C.C.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1.CC(Cl)Cl.CCc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)C2(F)CCN(C)CC2)C3(C)C)n1.CN1CCC(F)(C(=O)N2Cc3c(Nc4nc(Cl)ncc4F)n[nH]c3C2(C)C)CC1.O=CO[O-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate?

The InChIKey is WTBLXGKJAIBSNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27F2N7O.C20H25F2N7O.C18H22ClF2N7O.C8H15BO2.C2H4Cl2.CH2O3.2CH4.2Na.H/c2*1-5-14-23-10-13(21)17(24-14)25-16-12-11-29(19(2,3)15(12)26-27-16)18(30)20(22)6-8-28(4)9-7-20;1-17(2)12-10(9-28(17)15(29)18(21)4-6-27(3)7-5-18)13(26-25-12)23-14-11(20)8-22-16(19)24-14;1-6-9-10-7(2,3)8(4,5)11-9;1-2(3)4;2-1-4-3;;;;;/h10H,5-9,11H2,1-4H3,(H2,23,24,25,26,27);5,10H,1,6-9,11H2,2-4H3,(H2,23,24,25,26,27);8H,4-7,9H2,1-3H3,(H2,22,23,24,25,26);6H,1H2,2-5H3;2H,1H3;1,3H;2*1H4;;;/q;;;;;;;;2*+1;-1/p-1.

What are the key properties of disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate?

disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate has a molecular weight of 1655.88 g/mol, XLogP of 5.58, 13 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;1,1-dichloroethane;[3-[(2-ethenyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;[3-[(2-ethyl-5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(4-fluoro-1-methylpiperidin-4-yl)methanone;hydride;methane;oxido formate is sourced from PubChem (CID 165048108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).