tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid

C127H139BClF15N14O23S3 — CID 159491720

About tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid

tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid (PubChem CID 159491720) has the molecular formula C127H139BClF15N14O23S3 and a molecular weight of 2657.02 g/mol. Its IUPAC name is tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 159491720
• Molecular Formula: C127H139BClF15N14O23S3
• Molecular Weight: 2657.02 g/mol
• Exact Mass: 2654.88
• IUPAC Name: tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc(N)c3c2CCO3)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)c3c2CCO3)C(O)C1.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Cl)nc12.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.COc1cc(C(F)(F)F)ccc1B(O)O.O=C(O)C(F)(F)F
• InChI: InChI=1S/2C33H35F3N4O5S.C18H26N2O4.C18H24N2O3.C15H10ClF3N2OS.C8H8BF3O3.C2HF3O2/c2*1-17-27(22-7-6-18(33(34,35)36)14-25(22)43-5)28-26(46-17)15-37-30(39-28)38-23-9-8-19(21-11-13-44-29(21)23)20-10-12-40(16-24(20)41)31(42)45-32(2,3)4;1-18(2,3)24-17(22)20-8-6-12(15(21)10-20)11-4-5-14(19)16-13(11)7-9-23-16;1-18(2,3)23-17(21)20-9-6-12(7-10-20)13-4-5-15(19)16-14(13)8-11-22-16;1-7-12(13-11(23-7)6-20-14(16)21-13)9-4-3-8(15(17,18)19)5-10(9)22-2;1-15-7-4-5(8(10,11)12)2-3-6(7)9(13)14;3-2(4,5)1(6)7/h2*6-9,14-15,20,24,41H,10-13,16H2,1-5H3,(H,37,38,39);4-5,12,15,21H,6-10,19H2,1-3H3;4-6H,7-11,19H2,1-3H3;3-6H,1-2H3;2-4,13-14H,1H3;(H,6,7)
• InChIKey: DZYFXKRAZUJHLU-UHFFFAOYSA-N
• XLogP: 26.81
• TPSA: 483.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2657.02
LogP ≤ 5	26.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid (CID 159491720) is tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC=C(c2ccc(N)c3c2CCO3)CC1.CC(C)(C)OC(=O)N1CCC(c2ccc(N)c3c2CCO3)C(O)C1.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Cl)nc12.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4O)c4c3OCC4)nc12.COc1cc(C(F)(F)F)ccc1B(O)O.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid?

The InChIKey is DZYFXKRAZUJHLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H35F3N4O5S.C18H26N2O4.C18H24N2O3.C15H10ClF3N2OS.C8H8BF3O3.C2HF3O2/c2*1-17-27(22-7-6-18(33(34,35)36)14-25(22)43-5)28-26(46-17)15-37-30(39-28)38-23-9-8-19(21-11-13-44-29(21)23)20-10-12-40(16-24(20)41)31(42)45-32(2,3)4;1-18(2,3)24-17(22)20-8-6-12(15(21)10-20)11-4-5-14(19)16-13(11)7-9-23-16;1-18(2,3)23-17(21)20-9-6-12(7-10-20)13-4-5-15(19)16-14(13)8-11-22-16;1-7-12(13-11(23-7)6-20-14(16)21-13)9-4-3-8(15(17,18)19)5-10(9)22-2;1-15-7-4-5(8(10,11)12)2-3-6(7)9(13)14;3-2(4,5)1(6)7/h2*6-9,14-15,20,24,41H,10-13,16H2,1-5H3,(H,37,38,39);4-5,12,15,21H,6-10,19H2,1-3H3;4-6H,7-11,19H2,1-3H3;3-6H,1-2H3;2-4,13-14H,1H3;(H,6,7).

What are the key properties of tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid?

tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid has a molecular weight of 2657.02 g/mol, XLogP of 26.81, 16 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(7-amino-2,3-dihydro-1-benzofuran-4-yl)-3-hydroxypiperidine-1-carboxylate;bis(tert-butyl 3-hydroxy-4-[7-[[7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate);2-chloro-7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methylthieno[3,2-d]pyrimidine;[2-methoxy-4-(trifluoromethyl)phenyl]boronic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159491720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).