1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

C29H18BrF2N5O3 — CID 155679242

About 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide

1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 155679242) has the molecular formula C29H18BrF2N5O3 and a molecular weight of 602.40 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• PubChem CID: 155679242
• Molecular Formula: C29H18BrF2N5O3
• Molecular Weight: 602.40 g/mol
• Exact Mass: 601.06
• IUPAC Name: 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
• SMILES: Cn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Br)cc5F)c5ncccc5c4=O)cc3F)ccnc21
• InChI: InChI=1S/C29H18BrF2N5O3/c1-36-12-9-18-24(8-11-34-27(18)36)40-25-7-5-17(14-22(25)32)35-29(39)20-15-37(23-6-4-16(30)13-21(23)31)28-19(26(20)38)3-2-10-33-28/h2-15H,1H3,(H,35,39)
• InChIKey: OUYDOHAFTSZMRV-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.40
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide (CID 155679242) is 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide.

What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is Cn1ccc2c(Oc3ccc(NC(=O)c4cn(-c5ccc(Br)cc5F)c5ncccc5c4=O)cc3F)ccnc21.

What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

The InChIKey is OUYDOHAFTSZMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BrF2N5O3/c1-36-12-9-18-24(8-11-34-27(18)36)40-25-7-5-17(14-22(25)32)35-29(39)20-15-37(23-6-4-16(30)13-21(23)31)28-19(26(20)38)3-2-10-33-28/h2-15H,1H3,(H,35,39).

What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide?

1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 602.40 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)oxyphenyl]-4-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 155679242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).