6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C29H30F2N8O3 — CID 135346238

About 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135346238) has the molecular formula C29H30F2N8O3 and a molecular weight of 576.61 g/mol. Its IUPAC name is 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135346238
• Molecular Formula: C29H30F2N8O3
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.24
• IUPAC Name: 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CCC[C@H]3CN(C)C)c12
• InChI: InChI=1S/C29H30F2N8O3/c1-32-20-9-19(30)23(31)21-22-25(38-7-5-6-15(38)12-37(3)4)17(11-34-27(22)36-24(20)21)14-8-16-26(40)18(29(41)42)13-39(33-2)28(16)35-10-14/h8-11,13,15,32-33H,5-7,12H2,1-4H3,(H,34,36)(H,41,42)/t15-/m0/s1
• InChIKey: NDUSIMZHLBMFJT-HNNXBMFYSA-N
• XLogP: 3.81
• TPSA: 131.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135346238) is 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CCC[C@H]3CN(C)C)c12.

What is the InChIKey of 6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is NDUSIMZHLBMFJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C29H30F2N8O3/c1-32-20-9-19(30)23(31)21-22-25(38-7-5-6-15(38)12-37(3)4)17(11-34-27(22)36-24(20)21)14-8-16-26(40)18(29(41)42)13-39(33-2)28(16)35-10-14/h8-11,13,15,32-33H,5-7,12H2,1-4H3,(H,34,36)(H,41,42)/t15-/m0/s1.

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

6-[4-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 576.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 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]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135346238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).