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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C70H58BClF4N6O8 — CID 159353314

IUPAC1-[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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccncc2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5ccncc5)ncc34)c(F)c2)CC1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1
InChIInChI=1S/C32H23F2N3O3.C27H19ClF2N2O3.C11H16BNO2/c33-23-4-1-20(2-5-23)16-30(38)32(10-11-32)31(39)17-21-3-6-29(25(34)15-21)40-28-9-14-36-27-18-26(37-19-24(27)28)22-7-12-35-13-8-22;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;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-9,12-15,18-19H,10-11,16-17H2;1-7,10-11,14-15H,8-9,12-13H2;5-8H,1-4H3
InChIKeyLHPIQAVLIFBVND-UHFFFAOYSA-N
MW1233.52 g/mol
LogP13.90
Rot. Bonds18

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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159353314) has the molecular formula C70H58BClF4N6O8 and a molecular weight of 1233.52 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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name1-[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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID159353314
Molecular FormulaC70H58BClF4N6O8
Molecular Weight1233.52 g/mol
Exact Mass1232.40
IUPAC Name1-[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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccncc2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5ccncc5)ncc34)c(F)c2)CC1.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(Cl)ncc34)c(F)c2)CC1
InChIInChI=1S/C32H23F2N3O3.C27H19ClF2N2O3.C11H16BNO2/c33-23-4-1-20(2-5-23)16-30(38)32(10-11-32)31(39)17-21-3-6-29(25(34)15-21)40-28-9-14-36-27-18-26(37-19-24(27)28)22-7-12-35-13-8-22;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;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-9,12-15,18-19H,10-11,16-17H2;1-7,10-11,14-15H,8-9,12-13H2;5-8H,1-4H3
InChIKeyLHPIQAVLIFBVND-UHFFFAOYSA-N
XLogP13.90
TPSA182.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.52
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[(7-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

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Related Compounds

1-[1-[2-[3-fluoro-4-[[7-(4-morpholin-4-ylpiperidin-1-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 162098594
3-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxypropanal
CID 165009767
methyl 4-[2-chloro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-7-methoxyquinoline-6-carboxylate
CID 158311198
2-(4-fluorophenyl)-1-[1-[2-[4-(7-hydroxy-6-methoxyquinolin-4-yl)oxy-3-methoxyphenyl]acetyl]cyclopropyl]ethanone
CID 165058470
7-chloro-4-[4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]quinoline-6-carboxamide
CID 158533752
1-[1-[2-[4-[[8-bromo-7-(2-morpholin-4-ylethoxy)-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-[[7-(2-morpholin-4-ylethoxy)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 160723877
1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 164989958
4-[[3-fluoro-5-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]-2-pyridinyl]oxy]-7-methylquinoline-6-carboxylic acid
CID 157406830
1-[1-[2-[3-fluoro-4-[6-methoxy-7-[[2-(morpholin-4-ylmethyl)cyclopropyl]methoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 161191933
S-[(E)-7-[4-[2-fluoro-4-[2-[1-[2-(4-fluorophenyl)acetyl]cyclopropyl]-2-oxoethyl]phenoxy]-6-methoxyquinolin-7-yl]oxyhept-4-enyl] ethanethioate
CID 165040423
1-[1-[2-[4-[2-[4-[(ethoxymethylamino)methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 152955102
1-[1-[2-[4-[[8-bromo-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,6-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
CID 158814694

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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159353314) 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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccncc2)OC1(C)C.O=C(Cc1ccc(F)cc1)C1(C(=O)Cc2ccc(Oc3ccnc4cc(-c5ccncc5)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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is LHPIQAVLIFBVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N3O3.C27H19ClF2N2O3.C11H16BNO2/c33-23-4-1-20(2-5-23)16-30(38)32(10-11-32)31(39)17-21-3-6-29(25(34)15-21)40-28-9-14-36-27-18-26(37-19-24(27)28)22-7-12-35-13-8-22;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;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h1-9,12-15,18-19H,10-11,16-17H2;1-7,10-11,14-15H,8-9,12-13H2;5-8H,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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1233.52 g/mol, XLogP of 13.90, 18 rotatable bonds, 0 hydrogen bond donors, and 14 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-pyridin-4-yl-1,6-naphthyridin-4-yl)oxy]phenyl]acetyl]cyclopropyl]ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159353314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).