tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane

C104H107BBrF22N15O12 — CID 159549401

About tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane

tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane (PubChem CID 159549401) has the molecular formula C104H107BBrF22N15O12 and a molecular weight of 2268.77 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane
• PubChem CID: 159549401
• Molecular Formula: C104H107BBrF22N15O12
• Molecular Weight: 2268.77 g/mol
• Exact Mass: 2266.72
• IUPAC Name: tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane
• SMILES: C=C(B1OC(C)CC(C)(C)O1)C(F)(F)F.C=C(c1cncc(F)c1C(=O)OC(C)(C)C)C(F)(F)F.CC(C)(C)OC(=O)c1c(F)cncc1Br.CC(c1cncc(F)c1C(=O)O)C(F)(F)F.CC(c1cncc(F)c1C(=O)OC(C)(C)C)C(F)(F)F.CC(c1cncc2nc(-c3ccnc4[nH]c5ccccc5c34)[nH]c(=O)c12)C(F)(F)F.CC(c1cncc2nc(-c3ccnc4[nH]c5ccccc5c34)nc(N3CCCCC3)c12)C(F)(F)F.CO.[2H]CC
• InChI: InChI=1S/C26H23F3N6.C21H14F3N5O.C13H15F4NO2.C13H13F4NO2.C10H11BrFNO2.C9H14BF3O2.C9H7F4NO2.C2H6.CH4O/c1-15(26(27,28)29)18-13-30-14-20-22(18)25(35-11-5-2-6-12-35)34-23(33-20)17-9-10-31-24-21(17)16-7-3-4-8-19(16)32-24;1-10(21(22,23)24)13-8-25-9-15-17(13)20(30)29-18(28-15)12-6-7-26-19-16(12)11-4-2-3-5-14(11)27-19;2*1-7(13(15,16)17)8-5-18-6-9(14)10(8)11(19)20-12(2,3)4;1-10(2,3)15-9(14)8-6(11)4-13-5-7(8)12;1-6-5-8(3,4)15-10(14-6)7(2)9(11,12)13;1-4(9(11,12)13)5-2-14-3-6(10)7(5)8(15)16;2*1-2/h3-4,7-10,13-15H,2,5-6,11-12H2,1H3,(H,31,32);2-10H,1H3,(H,26,27)(H,28,29,30);5-7H,1-4H3;5-6H,1H2,2-4H3;4-5H,1-3H3;6H,2,5H2,1,3-4H3;2-4H,1H3,(H,15,16);1-2H3;2H,1H3/i;;;;;;;1D
• InChIKey: MFEYLSDZDZYBSK-UGXRQETCSA-N
• XLogP: 27.55
• TPSA: 364.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2268.77
LogP ≤ 5	27.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane?

The IUPAC name of tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane (CID 159549401) is tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane.

What is the SMILES notation for tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane?

The canonical SMILES for tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane is C=C(B1OC(C)CC(C)(C)O1)C(F)(F)F.C=C(c1cncc(F)c1C(=O)OC(C)(C)C)C(F)(F)F.CC(C)(C)OC(=O)c1c(F)cncc1Br.CC(c1cncc(F)c1C(=O)O)C(F)(F)F.CC(c1cncc(F)c1C(=O)OC(C)(C)C)C(F)(F)F.CC(c1cncc2nc(-c3ccnc4[nH]c5ccccc5c34)[nH]c(=O)c12)C(F)(F)F.CC(c1cncc2nc(-c3ccnc4[nH]c5ccccc5c34)nc(N3CCCCC3)c12)C(F)(F)F.CO.[2H]CC.

What is the InChIKey of tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane?

The InChIKey is MFEYLSDZDZYBSK-UGXRQETCSA-N. The full InChI is InChI=1S/C26H23F3N6.C21H14F3N5O.C13H15F4NO2.C13H13F4NO2.C10H11BrFNO2.C9H14BF3O2.C9H7F4NO2.C2H6.CH4O/c1-15(26(27,28)29)18-13-30-14-20-22(18)25(35-11-5-2-6-12-35)34-23(33-20)17-9-10-31-24-21(17)16-7-3-4-8-19(16)32-24;1-10(21(22,23)24)13-8-25-9-15-17(13)20(30)29-18(28-15)12-6-7-26-19-16(12)11-4-2-3-5-14(11)27-19;2*1-7(13(15,16)17)8-5-18-6-9(14)10(8)11(19)20-12(2,3)4;1-10(2,3)15-9(14)8-6(11)4-13-5-7(8)12;1-6-5-8(3,4)15-10(14-6)7(2)9(11,12)13;1-4(9(11,12)13)5-2-14-3-6(10)7(5)8(15)16;2*1-2/h3-4,7-10,13-15H,2,5-6,11-12H2,1H3,(H,31,32);2-10H,1H3,(H,26,27)(H,28,29,30);5-7H,1-4H3;5-6H,1H2,2-4H3;4-5H,1-3H3;6H,2,5H2,1,3-4H3;2-4H,1H3,(H,15,16);1-2H3;2H,1H3/i;;;;;;;1D;.

What are the key properties of tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane?

tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane has a molecular weight of 2268.77 g/mol, XLogP of 27.55, 13 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-5-fluoropyridine-4-carboxylate;tert-butyl 3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylate;tert-butyl 3-fluoro-5-(3,3,3-trifluoroprop-1-en-2-yl)pyridine-4-carboxylate;deuterioethane;3-fluoro-5-(1,1,1-trifluoropropan-2-yl)pyridine-4-carboxylic acid;methanol;4-[4-piperidin-1-yl-5-(1,1,1-trifluoropropan-2-yl)pyrido[3,4-d]pyrimidin-2-yl]-9H-pyrido[2,3-b]indole;2-(9H-pyrido[2,3-b]indol-4-yl)-5-(1,1,1-trifluoropropan-2-yl)-3H-pyrido[3,4-d]pyrimidin-4-one;4,4,6-trimethyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-1,3,2-dioxaborinane is sourced from PubChem (CID 159549401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).