tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane

C85H86B2ClF12IN16O9 — CID 160603569

About tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane (PubChem CID 160603569) has the molecular formula C85H86B2ClF12IN16O9 and a molecular weight of 1887.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane
• PubChem CID: 160603569
• Molecular Formula: C85H86B2ClF12IN16O9
• Molecular Weight: 1887.68 g/mol
• Exact Mass: 1886.55
• IUPAC Name: tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane
• SMILES: CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.CC1(C)OB(c2ccc3cc(C(=O)N4CC(F)(F)C4)[nH]c3c2)OC1(C)C.CC1(C)OB(c2ccc3cc(C(=O)N4CC(F)(F)C4)n(CC(F)F)c3c2)OC1(C)C.FC(F)CI.O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2n1CC(F)F)N1CC(F)(F)C1
• InChI: InChI=1S/C27H21F4N7O.C20H23BF4N2O3.C18H21BF2N2O3.C18H18ClN5O2.C2H3F2I/c28-23(29)13-38-21-10-18(2-1-17(21)9-22(38)26(39)37-14-27(30,31)15-37)25-32-8-7-24(36-25)35-20-5-3-16(4-6-20)19-11-33-34-12-19;1-18(2)19(3,4)30-21(29-18)13-6-5-12-7-15(17(28)26-10-20(24,25)11-26)27(9-16(22)23)14(12)8-13;1-16(2)17(3,4)26-19(25-16)12-6-5-11-7-14(22-13(11)8-12)15(24)23-9-18(20,21)10-23;1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15;3-2(4)1-5/h1-12,23H,13-15H2,(H,33,34)(H,32,35,36);5-8,16H,9-11H2,1-4H3;5-8,22H,9-10H2,1-4H3;4-11H,1-3H3,(H,20,22,23);2H,1H2
• InChIKey: REOXEHKSUYXEOA-UHFFFAOYSA-N
• XLogP: 17.65
• TPSA: 271.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1887.68
LogP ≤ 5	17.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane?

The IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane (CID 160603569) is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane.

What is the SMILES notation for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane?

The canonical SMILES for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane is CC(C)(C)OC(=O)n1cc(-c2ccc(Nc3ccnc(Cl)n3)cc2)cn1.CC1(C)OB(c2ccc3cc(C(=O)N4CC(F)(F)C4)[nH]c3c2)OC1(C)C.CC1(C)OB(c2ccc3cc(C(=O)N4CC(F)(F)C4)n(CC(F)F)c3c2)OC1(C)C.FC(F)CI.O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2n1CC(F)F)N1CC(F)(F)C1.

What is the InChIKey of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane?

The InChIKey is REOXEHKSUYXEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O.C20H23BF4N2O3.C18H21BF2N2O3.C18H18ClN5O2.C2H3F2I/c28-23(29)13-38-21-10-18(2-1-17(21)9-22(38)26(39)37-14-27(30,31)15-37)25-32-8-7-24(36-25)35-20-5-3-16(4-6-20)19-11-33-34-12-19;1-18(2)19(3,4)30-21(29-18)13-6-5-12-7-15(17(28)26-10-20(24,25)11-26)27(9-16(22)23)14(12)8-13;1-16(2)17(3,4)26-19(25-16)12-6-5-11-7-14(22-13(11)8-12)15(24)23-9-18(20,21)10-23;1-18(2,3)26-17(25)24-11-13(10-21-24)12-4-6-14(7-5-12)22-15-8-9-20-16(19)23-15;3-2(4)1-5/h1-12,23H,13-15H2,(H,33,34)(H,32,35,36);5-8,16H,9-11H2,1-4H3;5-8,22H,9-10H2,1-4H3;4-11H,1-3H3,(H,20,22,23);2H,1H2.

What are the key properties of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane?

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane has a molecular weight of 1887.68 g/mol, XLogP of 17.65, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[1-(2,2-difluoroethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-yl]methanone;(3,3-difluoroazetidin-1-yl)-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-2-yl]methanone;1,1-difluoro-2-iodoethane is sourced from PubChem (CID 160603569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).