1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C72H56BClF8N4O8 — CID 158652177

IUPAC1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)c(F)c2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(F)c(F)c5)ncc34)c(F)c2)CC1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1
InChIInChI=1S/C33H22F4N2O3.C27H19ClF2N2O3.C12H15BF2O2/c34-22-5-1-19(2-6-22)14-31(40)33(10-11-33)32(41)15-20-3-8-30(26(37)13-20)42-29-9-12-38-28-17-27(39-18-23(28)29)21-4-7-24(35)25(36)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;1-11(2)12(3,4)17-13(16-11)8-5-6-9(14)10(15)7-8/h1-9,12-13,16-18H,10-11,14-15H2;1-7,10-11,14-15H,8-9,12-13H2;5-7H,1-4H3
InChIKeyIBROGTJEKGFVIN-UHFFFAOYSA-N
MW1303.51 g/mol
LogP15.67
Rot. Bonds18

About 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158652177) has the molecular formula C72H56BClF8N4O8 and a molecular weight of 1303.51 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;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158652177
Molecular FormulaC72H56BClF8N4O8
Molecular Weight1303.51 g/mol
Exact Mass1302.38
IUPAC Name1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)c(F)c2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(F)c(F)c5)ncc34)c(F)c2)CC1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1
InChIInChI=1S/C33H22F4N2O3.C27H19ClF2N2O3.C12H15BF2O2/c34-22-5-1-19(2-6-22)14-31(40)33(10-11-33)32(41)15-20-3-8-30(26(37)13-20)42-29-9-12-38-28-17-27(39-18-23(28)29)21-4-7-24(35)25(36)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;1-11(2)12(3,4)17-13(16-11)8-5-6-9(14)10(15)7-8/h1-9,12-13,16-18H,10-11,14-15H2;1-7,10-11,14-15H,8-9,12-13H2;5-7H,1-4H3
InChIKeyIBROGTJEKGFVIN-UHFFFAOYSA-N
XLogP15.67
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.51
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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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;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158652177) is 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
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;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(F)c(F)c2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5ccc(F)c(F)c5)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;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IBROGTJEKGFVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F4N2O3.C27H19ClF2N2O3.C12H15BF2O2/c34-22-5-1-19(2-6-22)14-31(40)33(10-11-33)32(41)15-20-3-8-30(26(37)13-20)42-29-9-12-38-28-17-27(39-18-23(28)29)21-4-7-24(35)25(36)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;1-11(2)12(3,4)17-13(16-11)8-5-6-9(14)10(15)7-8/h1-9,12-13,16-18H,10-11,14-15H2;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;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1303.51 g/mol, XLogP of 15.67, 18 rotatable bonds, 0 hydrogen bond donors, and 12 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;1-[1-[2-[4-[[7-(3,4-difluorophenyl)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;2-(3,4-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158652177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).