7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one

C36H23Br2F4N7O — CID 158982428

About 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one

7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 158982428) has the molecular formula C36H23Br2F4N7O and a molecular weight of 805.43 g/mol. Its IUPAC name is 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

• Compound Name: 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
• PubChem CID: 158982428
• Molecular Formula: C36H23Br2F4N7O
• Molecular Weight: 805.43 g/mol
• Exact Mass: 803.03
• IUPAC Name: 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
• SMILES: CN(C)/C=C(\C(=O)c1ccc(F)c(F)c1)c1ccc2ncc(Br)cc2n1.Fc1ccc(-c2[nH]ncc2-c2ccc3ncc(Br)cc3n2)cc1F
• InChI: InChI=1S/C19H14BrF2N3O.C17H9BrF2N4/c1-25(2)10-13(19(26)11-3-4-14(21)15(22)7-11)16-5-6-17-18(24-16)8-12(20)9-23-17;18-10-6-16-15(21-7-10)4-3-14(23-16)11-8-22-24-17(11)9-1-2-12(19)13(20)5-9/h3-10H,1-2H3;1-8H,(H,22,24)/b13-10-
• InChIKey: JPECTLFDNFBLAZ-ALUHPYBCSA-N
• XLogP: 9.18
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.43
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?

The IUPAC name of 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 158982428) is 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.

What is the SMILES notation for 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?

The canonical SMILES for 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(\C(=O)c1ccc(F)c(F)c1)c1ccc2ncc(Br)cc2n1.Fc1ccc(-c2[nH]ncc2-c2ccc3ncc(Br)cc3n2)cc1F.

What is the InChIKey of 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?

The InChIKey is JPECTLFDNFBLAZ-ALUHPYBCSA-N. The full InChI is InChI=1S/C19H14BrF2N3O.C17H9BrF2N4/c1-25(2)10-13(19(26)11-3-4-14(21)15(22)7-11)16-5-6-17-18(24-16)8-12(20)9-23-17;18-10-6-16-15(21-7-10)4-3-14(23-16)11-8-22-24-17(11)9-1-2-12(19)13(20)5-9/h3-10H,1-2H3;1-8H,(H,22,24)/b13-10-;.

What are the key properties of 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one?

7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 805.43 g/mol, XLogP of 9.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-2-[5-(3,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 158982428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).