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

C68H60BClF4N8O8 — CID 159509545

IUPAC1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3cn2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1
InChIInChI=1S/C31H24F2N4O3.C27H19ClF2N2O3.C10H17BN2O2/c1-37-18-21(16-36-37)25-15-26-23(17-35-25)27(8-11-34-26)40-28-7-4-20(12-24(28)33)14-30(39)31(9-10-31)29(38)13-19-2-5-22(32)6-3-19;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)8-6-12-13(5)7-8/h2-8,11-12,15-18H,9-10,13-14H2,1H3;1-7,10-11,14-15H,8-9,12-13H2;6-7H,1-5H3
InChIKeyMAKQFFSVZLTRNJ-UHFFFAOYSA-N
MW1239.53 g/mol
LogP12.58
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-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159509545) has the molecular formula C68H60BClF4N8O8 and a molecular weight of 1239.53 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-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

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-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID159509545
Molecular FormulaC68H60BClF4N8O8
Molecular Weight1239.53 g/mol
Exact Mass1238.43
IUPAC Name1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3cn2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1
InChIInChI=1S/C31H24F2N4O3.C27H19ClF2N2O3.C10H17BN2O2/c1-37-18-21(16-36-37)25-15-26-23(17-35-25)27(8-11-34-26)40-28-7-4-20(12-24(28)33)14-30(39)31(9-10-31)29(38)13-19-2-5-22(32)6-3-19;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)8-6-12-13(5)7-8/h2-8,11-12,15-18H,9-10,13-14H2,1H3;1-7,10-11,14-15H,8-9,12-13H2;6-7H,1-5H3
InChIKeyMAKQFFSVZLTRNJ-UHFFFAOYSA-N
XLogP12.58
TPSA192.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.53
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

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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-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
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-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159509545) is 1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
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-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
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-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3cn2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.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-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is MAKQFFSVZLTRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O3.C27H19ClF2N2O3.C10H17BN2O2/c1-37-18-21(16-36-37)25-15-26-23(17-35-25)27(8-11-34-26)40-28-7-4-20(12-24(28)33)14-30(39)31(9-10-31)29(38)13-19-2-5-22(32)6-3-19;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)8-6-12-13(5)7-8/h2-8,11-12,15-18H,9-10,13-14H2,1H3;1-7,10-11,14-15H,8-9,12-13H2;6-7H,1-5H3.
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-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[1-[2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1239.53 g/mol, XLogP of 12.58, 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;1-[1-[2-[3-fluoro-4-[[7-(1-methylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159509545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).