1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

C68H56BClF4N8O8 — CID 157103106

About 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (PubChem CID 157103106) has the molecular formula C68H56BClF4N8O8 and a molecular weight of 1235.50 g/mol. Its IUPAC name is 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

Molecular Properties

• Compound Name: 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• PubChem CID: 157103106
• Molecular Formula: C68H56BClF4N8O8
• Molecular Weight: 1235.50 g/mol
• Exact Mass: 1234.39
• IUPAC Name: 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• SMILES: CC1(C)OB(c2cncnc2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5cncnc5)ncc34)c(F)c2)CC1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1
• InChI: InChI=1S/C31H22F2N4O3.C27H19ClF2N2O3.C10H15BN2O2/c32-22-4-1-19(2-5-22)12-29(38)31(8-9-31)30(39)13-20-3-6-28(24(33)11-20)40-27-7-10-36-26-14-25(37-17-23(26)27)21-15-34-18-35-16-21;28-26-14-21-19(15-32-26)22(7-10-31-21)35-23-6-3-17(11-20(23)30)13-25(34)27(8-9-27)24(33)12-16-1-4-18(29)5-2-16;1-9(2)10(3,4)15-11(14-9)8-5-12-7-13-6-8/h1-7,10-11,14-18H,8-9,12-13H2;1-7,10-11,14-15H,8-9,12-13H2;5-7H,1-4H3
• InChIKey: AFZLPLYVABZDDE-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 208.32 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.50
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The IUPAC name of 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine (CID 157103106) is 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine.

What is the SMILES notation for 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The canonical SMILES for 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is CC1(C)OB(c2cncnc2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5cncnc5)ncc34)c(F)c2)CC1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1.

What is the InChIKey of 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

The InChIKey is AFZLPLYVABZDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N4O3.C27H19ClF2N2O3.C10H15BN2O2/c32-22-4-1-19(2-5-22)12-29(38)31(8-9-31)30(39)13-20-3-6-28(24(33)11-20)40-27-7-10-36-26-14-25(37-17-23(26)27)21-15-34-18-35-16-21;28-26-14-21-19(15-32-26)22(7-10-31-21)35-23-6-3-17(11-20(23)30)13-25(34)27(8-9-27)24(33)12-16-1-4-18(29)5-2-16;1-9(2)10(3,4)15-11(14-9)8-5-12-7-13-6-8/h1-7,10-11,14-18H,8-9,12-13H2;1-7,10-11,14-15H,8-9,12-13H2;5-7H,1-4H3.

What are the key properties of 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine?

1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine has a molecular weight of 1235.50 g/mol, XLogP of 12.69, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyrimidin-5-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine is sourced from PubChem (CID 157103106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).