6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C28H26FN5O4 — CID 149047447

About 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 149047447) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 149047447
• Molecular Formula: C28H26FN5O4
• Molecular Weight: 515.55 g/mol
• Exact Mass: 515.20
• IUPAC Name: 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)cc2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC(CO)C3)c1-2
• InChI: InChI=1S/C28H26FN5O4/c1-30-22-7-16(29)6-18-17(22)8-23-24(18)25(34-4-3-14(11-34)13-35)20(10-31-23)15-5-19-26(36)21(28(37)38)12-33(2)27(19)32-9-15/h5-7,9-10,12,14,30,35H,3-4,8,11,13H2,1-2H3,(H,37,38)
• InChIKey: QJBDTTVGYDSERF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 120.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 149047447) is 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)cc2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC(CO)C3)c1-2.

What is the InChIKey of 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is QJBDTTVGYDSERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-30-22-7-16(29)6-18-17(22)8-23-24(18)25(34-4-3-14(11-34)13-35)20(10-31-23)15-5-19-26(36)21(28(37)38)12-33(2)27(19)32-9-15/h5-7,9-10,12,14,30,35H,3-4,8,11,13H2,1-2H3,(H,37,38).

What are the key properties of 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 515.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 149047447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).