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

C72H68BClF4N8O8 — CID 160847398

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-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)n1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3cn2)cn1.CC(C)n1cc(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/C33H28F2N4O3.C27H19ClF2N2O3.C12H21BN2O2/c1-20(2)39-19-23(17-38-39)27-16-28-25(18-37-27)29(9-12-36-28)42-30-8-5-22(13-26(30)35)15-32(41)33(10-11-33)31(40)14-21-3-6-24(34)7-4-21;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)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13/h3-9,12-13,16-20H,10-11,14-15H2,1-2H3;1-7,10-11,14-15H,8-9,12-13H2;7-9H,1-6H3
InChIKeySIUXUPIBTBBALV-UHFFFAOYSA-N
MW1295.64 g/mol
LogP14.67
Rot. Bonds20

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-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-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;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160847398) has the molecular formula C72H68BClF4N8O8 and a molecular weight of 1295.64 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-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-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;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160847398
Molecular FormulaC72H68BClF4N8O8
Molecular Weight1295.64 g/mol
Exact Mass1294.49
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-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)n1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3cn2)cn1.CC(C)n1cc(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/C33H28F2N4O3.C27H19ClF2N2O3.C12H21BN2O2/c1-20(2)39-19-23(17-38-39)27-16-28-25(18-37-27)29(9-12-36-28)42-30-8-5-22(13-26(30)35)15-32(41)33(10-11-33)31(40)14-21-3-6-24(34)7-4-21;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)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13/h3-9,12-13,16-20H,10-11,14-15H2,1-2H3;1-7,10-11,14-15H,8-9,12-13H2;7-9H,1-6H3
InChIKeySIUXUPIBTBBALV-UHFFFAOYSA-N
XLogP14.67
TPSA192.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.64
LogP ≤ 514.67
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'}

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-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole 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;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-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;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160847398) 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-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-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;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-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;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)n1cc(-c2cc3nccc(Oc4ccc(CC(=O)C5(C(=O)Cc6ccc(F)cc6)CC5)cc4F)c3cn2)cn1.CC(C)n1cc(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;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is SIUXUPIBTBBALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O3.C27H19ClF2N2O3.C12H21BN2O2/c1-20(2)39-19-23(17-38-39)27-16-28-25(18-37-27)29(9-12-36-28)42-30-8-5-22(13-26(30)35)15-32(41)33(10-11-33)31(40)14-21-3-6-24(34)7-4-21;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)15-8-10(7-14-15)13-16-11(3,4)12(5,6)17-13/h3-9,12-13,16-20H,10-11,14-15H2,1-2H3;1-7,10-11,14-15H,8-9,12-13H2;7-9H,1-6H3.
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-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-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;2-(4-fluorophenyl)-1-[1-[2-[3-fluoro-4-[[7-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1295.64 g/mol, XLogP of 14.67, 20 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-(1-propan-2-ylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]acetyl]cyclopropyl]ethanone;1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160847398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).