tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride

C73H77Cl2F6N19O9 — CID 159015807

About tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride

tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride (PubChem CID 159015807) has the molecular formula C73H77Cl2F6N19O9 and a molecular weight of 1549.44 g/mol. Its IUPAC name is tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride
• PubChem CID: 159015807
• Molecular Formula: C73H77Cl2F6N19O9
• Molecular Weight: 1549.44 g/mol
• Exact Mass: 1547.54
• IUPAC Name: tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride
• SMILES: CC(C)(C)OC(=O)c1ccc(N)c(F)c1.Cc1nc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)O)cc5F)ncnc43)CC2)no1.Cc1nc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)OC(C)(C)C)cc5F)ncnc43)CC2)no1.Cc1nc(N2CCC(n3cc(F)c4c(Cl)ncnc43)CC2)no1.Cl
• InChI: InChI=1S/C26H28F2N6O3.C22H20F2N6O3.C14H14ClFN6O.C11H14FNO2.ClH/c1-15-31-25(32-37-15)33-9-7-18(8-10-33)34-13-20(28)22-21(29-14-30-23(22)34)12-16-5-6-17(11-19(16)27)24(35)36-26(2,3)4;1-12-27-22(28-33-12)29-6-4-15(5-7-29)30-10-17(24)19-18(25-11-26-20(19)30)9-13-2-3-14(21(31)32)8-16(13)23;1-8-19-14(20-23-8)21-4-2-9(3-5-21)22-6-10(16)11-12(15)17-7-18-13(11)22;1-11(2,3)15-10(14)7-4-5-9(13)8(12)6-7;/h5-6,11,13-14,18H,7-10,12H2,1-4H3;2-3,8,10-11,15H,4-7,9H2,1H3,(H,31,32);6-7,9H,2-5H2,1H3;4-6H,13H2,1-3H3;1H
• InChIKey: CQHVKRBUNFBKMX-UHFFFAOYSA-N
• XLogP: 13.86
• TPSA: 334.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.44
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride?

The IUPAC name of tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride (CID 159015807) is tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride.

What is the SMILES notation for tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride?

The canonical SMILES for tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride is CC(C)(C)OC(=O)c1ccc(N)c(F)c1.Cc1nc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)O)cc5F)ncnc43)CC2)no1.Cc1nc(N2CCC(n3cc(F)c4c(Cc5ccc(C(=O)OC(C)(C)C)cc5F)ncnc43)CC2)no1.Cc1nc(N2CCC(n3cc(F)c4c(Cl)ncnc43)CC2)no1.Cl.

What is the InChIKey of tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride?

The InChIKey is CQHVKRBUNFBKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O3.C22H20F2N6O3.C14H14ClFN6O.C11H14FNO2.ClH/c1-15-31-25(32-37-15)33-9-7-18(8-10-33)34-13-20(28)22-21(29-14-30-23(22)34)12-16-5-6-17(11-19(16)27)24(35)36-26(2,3)4;1-12-27-22(28-33-12)29-6-4-15(5-7-29)30-10-17(24)19-18(25-11-26-20(19)30)9-13-2-3-14(21(31)32)8-16(13)23;1-8-19-14(20-23-8)21-4-2-9(3-5-21)22-6-10(16)11-12(15)17-7-18-13(11)22;1-11(2,3)15-10(14)7-4-5-9(13)8(12)6-7;/h5-6,11,13-14,18H,7-10,12H2,1-4H3;2-3,8,10-11,15H,4-7,9H2,1H3,(H,31,32);6-7,9H,2-5H2,1H3;4-6H,13H2,1-3H3;1H.

What are the key properties of tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride?

tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride has a molecular weight of 1549.44 g/mol, XLogP of 13.86, 13 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-amino-3-fluorobenzoate;tert-butyl 3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoate;3-[4-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)piperidin-1-yl]-5-methyl-1,2,4-oxadiazole;3-fluoro-4-[[5-fluoro-7-[1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 159015807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).