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

C28H28BClF2N4O3 — CID 150188317

IUPAC2-[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
SMILESCC1(C)OB(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)c(F)cc4F)nc3c2)OC1(C)C
InChIInChI=1S/C28H28BClF2N4O3/c1-27(2)28(3,4)39-29(38-27)16-11-24-23(33-14-16)9-8-22(34-24)18-15-36(25-7-5-6-10-37-25)35-26(18)17-12-19(30)21(32)13-20(17)31/h8-9,11-15,25H,5-7,10H2,1-4H3
InChIKeyFMXDTXSLUYATKG-UHFFFAOYSA-N
MW552.82 g/mol
LogP6.09
Rot. Bonds4

About 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

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 (PubChem CID 150188317) has the molecular formula C28H28BClF2N4O3 and a molecular weight of 552.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID150188317
Molecular FormulaC28H28BClF2N4O3
Molecular Weight552.82 g/mol
Exact Mass552.19
IUPAC Name2-[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
SMILESCC1(C)OB(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)c(F)cc4F)nc3c2)OC1(C)C
InChIInChI=1S/C28H28BClF2N4O3/c1-27(2)28(3,4)39-29(38-27)16-11-24-23(33-14-16)9-8-22(34-24)18-15-36(25-7-5-6-10-37-25)35-26(18)17-12-19(30)21(32)13-20(17)31/h8-9,11-15,25H,5-7,10H2,1-4H3
InChIKeyFMXDTXSLUYATKG-UHFFFAOYSA-N
XLogP6.09
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.82
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cnc3ccc(-c4cn(C5CCCCO5)nc4-c4cc(Cl)c(F)cc4F)nc3c2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is FMXDTXSLUYATKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BClF2N4O3/c1-27(2)28(3,4)39-29(38-27)16-11-24-23(33-14-16)9-8-22(34-24)18-15-36(25-7-5-6-10-37-25)35-26(18)17-12-19(30)21(32)13-20(17)31/h8-9,11-15,25H,5-7,10H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 552.82 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150188317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).