6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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

C29H28F2N8O3 — CID 135346235

About 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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 135346235) has the molecular formula C29H28F2N8O3 and a molecular weight of 574.59 g/mol. Its IUPAC name is 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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: 135346235
• Molecular Formula: C29H28F2N8O3
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.23
• IUPAC Name: 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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(N3CC[C@@H]4CN(C)C[C@@H]43)c12
• InChI: InChI=1S/C29H28F2N8O3/c1-32-19-7-18(30)23(31)21-22-25(38-5-4-13-10-37(3)12-20(13)38)16(9-34-27(22)36-24(19)21)14-6-15-26(40)17(29(41)42)11-39(33-2)28(15)35-8-14/h6-9,11,13,20,32-33H,4-5,10,12H2,1-3H3,(H,34,36)(H,41,42)/t13-,20+/m1/s1
• InChIKey: GKIPRXONCSXMHA-XCLFUZPHSA-N
• XLogP: 3.42
• TPSA: 131.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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 135346235) is 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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(N3CC[C@@H]4CN(C)C[C@@H]43)c12.

What is the InChIKey of 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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 GKIPRXONCSXMHA-XCLFUZPHSA-N. The full InChI is InChI=1S/C29H28F2N8O3/c1-32-19-7-18(30)23(31)21-22-25(38-5-4-13-10-37(3)12-20(13)38)16(9-34-27(22)36-24(19)21)14-6-15-26(40)17(29(41)42)11-39(33-2)28(15)35-8-14/h6-9,11,13,20,32-33H,4-5,10,12H2,1-3H3,(H,34,36)(H,41,42)/t13-,20+/m1/s1.

What are the key properties of 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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 574.59 g/mol, XLogP of 3.42, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-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 135346235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).