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

C29H28F2N6O3 — CID 159366015

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

6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid (PubChem CID 159366015) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 159366015
• Molecular Formula: C29H28F2N6O3
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C3CCNC3)c(N(C)C)c1-2
• InChI: InChI=1S/C29H28F2N6O3/c1-4-33-21-9-20(30)25(31)23-16(21)8-22-24(23)26(36(2)3)18(12-34-22)14-7-17-27(38)19(29(39)40)13-37(28(17)35-10-14)15-5-6-32-11-15/h7,9-10,12-13,15,32-33H,4-6,8,11H2,1-3H3,(H,39,40)
• InChIKey: LJDHMXLHWAZRCR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid (CID 159366015) is 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid is CCNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C3CCNC3)c(N(C)C)c1-2.

What is the InChIKey of 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is LJDHMXLHWAZRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-4-33-21-9-20(30)25(31)23-16(21)8-22-24(23)26(36(2)3)18(12-34-22)14-7-17-27(38)19(29(39)40)13-37(28(17)35-10-14)15-5-6-32-11-15/h7,9-10,12-13,15,32-33H,4-6,8,11H2,1-3H3,(H,39,40).

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

6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 546.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(dimethylamino)-8-(ethylamino)-5,6-difluoro-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 159366015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).