7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine

C22H16BrClF2N4O — CID 146661719

IUPAC7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESFc1cc(F)c(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1Cl
InChIInChI=1S/C22H16BrClF2N4O/c23-12-7-20-19(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/h4-5,7-11,21H,1-3,6H2
InChIKeyGJYKNSSVVSMUCB-UHFFFAOYSA-N
MW505.75 g/mol
LogP6.55
Rot. Bonds3

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

7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 146661719) has the molecular formula C22H16BrClF2N4O and a molecular weight of 505.75 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.

Molecular Properties

Compound Name7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
PubChem CID146661719
Molecular FormulaC22H16BrClF2N4O
Molecular Weight505.75 g/mol
Exact Mass504.02
IUPAC Name7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESFc1cc(F)c(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1Cl
InChIInChI=1S/C22H16BrClF2N4O/c23-12-7-20-19(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/h4-5,7-11,21H,1-3,6H2
InChIKeyGJYKNSSVVSMUCB-UHFFFAOYSA-N
XLogP6.55
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
The IUPAC name of 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (CID 146661719) is 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine.
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?
The canonical SMILES for 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine is Fc1cc(F)c(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1Cl.
What is the InChIKey of 7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The InChIKey is GJYKNSSVVSMUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClF2N4O/c23-12-7-20-19(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/h4-5,7-11,21H,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?
7-bromo-2-[3-(5-chloro-2,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 505.75 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 146661719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).