6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C29H27F2N7O3 — CID 135345911

About 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135345911) has the molecular formula C29H27F2N7O3 and a molecular weight of 559.58 g/mol. Its IUPAC name is 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135345911
• Molecular Formula: C29H27F2N7O3
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.21
• IUPAC Name: 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3C[C@@H]4C(N(C)C)[C@@H]4C3)c12
• InChI: InChI=1S/C29H27F2N7O3/c1-32-19-6-18(30)22(31)20-21-25(38-10-15-16(11-38)24(15)36(2)3)14(8-33-27(21)35-23(19)20)12-5-13-26(39)17(29(40)41)9-37(4)28(13)34-7-12/h5-9,15-16,24,32H,10-11H2,1-4H3,(H,33,35)(H,40,41)/t15-,16+,24?
• InChIKey: OTWSMQUAZOJUCE-LZFXEFOOSA-N
• XLogP: 3.64
• TPSA: 119.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135345911) is 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C)c(N3C[C@@H]4C(N(C)C)[C@@H]4C3)c12.

What is the InChIKey of 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is OTWSMQUAZOJUCE-LZFXEFOOSA-N. The full InChI is InChI=1S/C29H27F2N7O3/c1-32-19-6-18(30)22(31)20-21-25(38-10-15-16(11-38)24(15)36(2)3)14(8-33-27(21)35-23(19)20)12-5-13-26(39)17(29(40)41)9-37(4)28(13)34-7-12/h5-9,15-16,24,32H,10-11H2,1-4H3,(H,33,35)(H,40,41)/t15-,16+,24?.

What are the key properties of 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 559.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(1S,5R)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-5,6-difluoro-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135345911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).