6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C31H32F2N6O4 — CID 158118999

About 6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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 158118999) has the molecular formula C31H32F2N6O4 and a molecular weight of 590.63 g/mol. Its IUPAC name is 6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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: 158118999
• Molecular Formula: C31H32F2N6O4
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.25
• IUPAC Name: 6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC(N(C)CCOC)C3)c1-2
• InChI: InChI=1S/C31H32F2N6O4/c1-34-23-11-22(32)27(33)25-18(23)10-24-26(25)28(39-6-5-17(14-39)37(2)7-8-43-4)20(13-35-24)16-9-19-29(40)21(31(41)42)15-38(3)30(19)36-12-16/h9,11-13,15,17,34H,5-8,10,14H2,1-4H3,(H,41,42)
• InChIKey: FRJJDNBVUJBRGL-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 158118999) is 6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3CCC(N(C)CCOC)C3)c1-2.

What is the InChIKey of 6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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 FRJJDNBVUJBRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N6O4/c1-34-23-11-22(32)27(33)25-18(23)10-24-26(25)28(39-6-5-17(14-39)37(2)7-8-43-4)20(13-35-24)16-9-19-29(40)21(31(41)42)15-38(3)30(19)36-12-16/h9,11-13,15,17,34H,5-8,10,14H2,1-4H3,(H,41,42).

What are the key properties of 6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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 590.63 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5,6-difluoro-4-[3-[2-methoxyethyl(methyl)amino]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 158118999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).