7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid

C44H34BBrCl2F4N8O4 — CID 159225777

IUPAC7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
SMILESFc1cc(F)c(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1Cl.OB(O)c1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)c(F)cc3F)nc2c1
InChIInChI=1S/C22H18BClF2N4O3.C22H16BrClF2N4O/c24-15-8-13(16(25)9-17(15)26)22-14(11-30(29-22)21-3-1-2-6-33-21)18-4-5-19-20(28-18)7-12(10-27-19)23(31)32;23-12-7-20-19(27-10-12)5-4-18(28-20)14-11-30(21-3-1-2-6-31-21)29-22(14)13-8-15(24)17(26)9-16(13)25/h4-5,7-11,21,31-32H,1-3,6H2;4-5,7-11,21H,1-3,6H2
InChIKeyKSGNMYNDICPNPX-UHFFFAOYSA-N
MW976.42 g/mol
LogP10.02
Rot. Bonds7

About 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid

7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid (PubChem CID 159225777) has the molecular formula C44H34BBrCl2F4N8O4 and a molecular weight of 976.42 g/mol. Its IUPAC name is 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid.

Molecular Properties

Compound Name7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
PubChem CID159225777
Molecular FormulaC44H34BBrCl2F4N8O4
Molecular Weight976.42 g/mol
Exact Mass974.13
IUPAC Name7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
SMILESFc1cc(F)c(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1Cl.OB(O)c1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)c(F)cc3F)nc2c1
InChIInChI=1S/C22H18BClF2N4O3.C22H16BrClF2N4O/c24-15-8-13(16(25)9-17(15)26)22-14(11-30(29-22)21-3-1-2-6-33-21)18-4-5-19-20(28-18)7-12(10-27-19)23(31)32;23-12-7-20-19(27-10-12)5-4-18(28-20)14-11-30(21-3-1-2-6-31-21)29-22(14)13-8-15(24)17(26)9-16(13)25/h4-5,7-11,21,31-32H,1-3,6H2;4-5,7-11,21H,1-3,6H2
InChIKeyKSGNMYNDICPNPX-UHFFFAOYSA-N
XLogP10.02
TPSA146.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.42
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid with MolForge

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Related Compounds

7-Bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146661719
7-Bromo-2-[3-(5-chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146661762
7-Bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146662053
[6-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
CID 148323137
2-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-naphthyridine
CID 150188317
[6-[3-(5-Chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid
CID 150744417
2-[3-(5-Chloro-2-fluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 156903460
2-[2-(5-Chloro-2-fluorophenyl)ethynyl]-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine;2-ethynyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 157292988
7-Bromo-2-methyl-1,5-naphthyridine;4-iodo-1-(oxan-2-yl)-3-(trifluoromethyl)pyrazole;(6-methyl-1,5-naphthyridin-3-yl)boronic acid;2-methyl-7-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-4-yl]-1,5-naphthyridine
CID 159292835
2-[3-(5-Chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-7-methyl-1,5-naphthyridine
CID 164041133
7-Butyl-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 159978557
7-Bromo-2-[3-(3-chlorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
CID 146662281

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The IUPAC name of 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid (CID 159225777) is 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid.
What is the SMILES notation for 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The canonical SMILES for 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid is Fc1cc(F)c(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1Cl.OB(O)c1cnc2ccc(-c3cn(C4CCCCO4)nc3-c3cc(Cl)c(F)cc3F)nc2c1.
What is the InChIKey of 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
The InChIKey is KSGNMYNDICPNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BClF2N4O3.C22H16BrClF2N4O/c24-15-8-13(16(25)9-17(15)26)22-14(11-30(29-22)21-3-1-2-6-33-21)18-4-5-19-20(28-18)7-12(10-27-19)23(31)32;23-12-7-20-19(27-10-12)5-4-18(28-20)14-11-30(21-3-1-2-6-31-21)29-22(14)13-8-15(24)17(26)9-16(13)25/h4-5,7-11,21,31-32H,1-3,6H2;4-5,7-11,21H,1-3,6H2.
What are the key properties of 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid?
7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid has a molecular weight of 976.42 g/mol, XLogP of 10.02, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine;[6-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridin-3-yl]boronic acid is sourced from PubChem (CID 159225777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).