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

C₃₆H₂₁Br₂Cl₂F₄N₇O — CID 158416513

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

7-bromo-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 158416513) has the molecular formula C₃₆H₂₁Br₂Cl₂F₄N₇O and a molecular weight of 874.32 g/mol. Its IUPAC name is 7-bromo-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

• Compound Name: 7-bromo-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
• PubChem CID: 158416513
• Molecular Formula: C₃₆H₂₁Br₂Cl₂F₄N₇O
• Molecular Weight: 874.32 g/mol
• Exact Mass: 870.95
• IUPAC Name: 7-bromo-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
• SMILES: CN(C)/C=C(\C(=O)c1cc(Cl)c(F)cc1F)c1ccc2ncc(Br)cc2n1.Fc1cc(F)c(-c2[nH]ncc2-c2ccc3ncc(Br)cc3n2)cc1Cl
• InChI: InChI=1S/C19H13BrClF2N3O.C17H8BrClF2N4/c1-26(2)9-12(19(27)11-6-13(21)15(23)7-14(11)22)16-3-4-17-18(25-16)5-10(20)8-24-17;18-8-3-16-15(22-6-8)2-1-14(24-16)10-7-23-25-17(10)9-4-11(19)13(21)5-12(9)20/h3-9H,1-2H3;1-7H,(H,23,25)/b12-9-
• InChIKey: GZYQKILIZHLUNP-MWMYENNMSA-N
• XLogP: 10.49
• TPSA: 100.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.32
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-bromo-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one (CID 158416513) is 7-bromo-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one.

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

The canonical SMILES for 7-bromo-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C(\C(=O)c1cc(Cl)c(F)cc1F)c1ccc2ncc(Br)cc2n1.Fc1cc(F)c(-c2[nH]ncc2-c2ccc3ncc(Br)cc3n2)cc1Cl.

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

The InChIKey is GZYQKILIZHLUNP-MWMYENNMSA-N. The full InChI is InChI=1S/C19H13BrClF2N3O.C17H8BrClF2N4/c1-26(2)9-12(19(27)11-6-13(21)15(23)7-14(11)22)16-3-4-17-18(25-16)5-10(20)8-24-17;18-8-3-16-15(22-6-8)2-1-14(24-16)10-7-23-25-17(10)9-4-11(19)13(21)5-12(9)20/h3-9H,1-2H3;1-7H,(H,23,25)/b12-9-;.

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

7-bromo-2-[5-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 874.32 g/mol, XLogP of 10.49, 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-(5-chloro-2,4-difluorophenyl)-1H-pyrazol-4-yl]-1,5-naphthyridine;(Z)-2-(7-bromo-1,5-naphthyridin-2-yl)-1-(5-chloro-2,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 158416513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158416513 — identifiers, structure, computed properties (public domain)

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