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

C22H17BrF2N4O — CID 146662053

IUPAC7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESFc1ccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1F
InChIInChI=1S/C22H17BrF2N4O/c23-14-10-20-19(26-11-14)7-6-18(27-20)15-12-29(21-3-1-2-8-30-21)28-22(15)13-4-5-16(24)17(25)9-13/h4-7,9-12,21H,1-3,8H2
InChIKeyZBAAYDNJQHADJE-UHFFFAOYSA-N
MW471.31 g/mol
LogP5.90
Rot. Bonds3

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

7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (PubChem CID 146662053) has the molecular formula C22H17BrF2N4O and a molecular weight of 471.31 g/mol. Its IUPAC name is 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine.

Molecular Properties

Compound Name7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
PubChem CID146662053
Molecular FormulaC22H17BrF2N4O
Molecular Weight471.31 g/mol
Exact Mass470.06
IUPAC Name7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine
SMILESFc1ccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1F
InChIInChI=1S/C22H17BrF2N4O/c23-14-10-20-19(26-11-14)7-6-18(27-20)15-12-29(21-3-1-2-8-30-21)28-22(15)13-4-5-16(24)17(25)9-13/h4-7,9-12,21H,1-3,8H2
InChIKeyZBAAYDNJQHADJE-UHFFFAOYSA-N
XLogP5.90
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The IUPAC name of 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine (CID 146662053) is 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine.
What is the SMILES notation for 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The canonical SMILES for 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine is Fc1ccc(-c2nn(C3CCCCO3)cc2-c2ccc3ncc(Br)cc3n2)cc1F.
What is the InChIKey of 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
The InChIKey is ZBAAYDNJQHADJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF2N4O/c23-14-10-20-19(26-11-14)7-6-18(27-20)15-12-29(21-3-1-2-8-30-21)28-22(15)13-4-5-16(24)17(25)9-13/h4-7,9-12,21H,1-3,8H2.
What are the key properties of 7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine?
7-bromo-2-[3-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine has a molecular weight of 471.31 g/mol, XLogP of 5.90, 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-(3,4-difluorophenyl)-1-(oxan-2-yl)pyrazol-4-yl]-1,5-naphthyridine is sourced from PubChem (CID 146662053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).