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

C31H31F4N7O3 — CID 148551149

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

6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-(2,2,2-trifluoroethylamino)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 148551149) has the molecular formula C31H31F4N7O3 and a molecular weight of 625.63 g/mol. Its IUPAC name is 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-(2,2,2-trifluoroethylamino)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-(2,2,2-trifluoroethylamino)-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 148551149
• Molecular Formula: C31H31F4N7O3
• Molecular Weight: 625.63 g/mol
• Exact Mass: 625.24
• IUPAC Name: 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-(2,2,2-trifluoroethylamino)-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)cc2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NCC(F)(F)F)c(N3CCC[C@H]3CN(C)C)c1-2
• InChI: InChI=1S/C31H31F4N7O3/c1-36-24-9-17(32)8-20-19(24)10-25-26(20)27(41-6-4-5-18(41)13-40(2)3)22(12-37-25)16-7-21-28(43)23(30(44)45)14-42(29(21)38-11-16)39-15-31(33,34)35/h7-9,11-12,14,18,36,39H,4-6,10,13,15H2,1-3H3,(H,44,45)/t18-/m0/s1
• InChIKey: MTEFZHZWZKVNHR-SFHVURJKSA-N
• XLogP: 4.54
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.63
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-(2,2,2-trifluoroethylamino)-1,8-naphthyridine-3-carboxylic acid (CID 148551149) is 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-(2,2,2-trifluoroethylamino)-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-(2,2,2-trifluoroethylamino)-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)cc2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NCC(F)(F)F)c(N3CCC[C@H]3CN(C)C)c1-2.

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

The InChIKey is MTEFZHZWZKVNHR-SFHVURJKSA-N. The full InChI is InChI=1S/C31H31F4N7O3/c1-36-24-9-17(32)8-20-19(24)10-25-26(20)27(41-6-4-5-18(41)13-40(2)3)22(12-37-25)16-7-21-28(43)23(30(44)45)14-42(29(21)38-11-16)39-15-31(33,34)35/h7-9,11-12,14,18,36,39H,4-6,10,13,15H2,1-3H3,(H,44,45)/t18-/m0/s1.

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

6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-(2,2,2-trifluoroethylamino)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 625.63 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-(2,2,2-trifluoroethylamino)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 148551149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).