6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C30H29F2N7O4 — CID 135346410

About 6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 135346410) has the molecular formula C30H29F2N7O4 and a molecular weight of 589.60 g/mol. Its IUPAC name is 6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 135346410
• Molecular Formula: C30H29F2N7O4
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.22
• IUPAC Name: 6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4COC)c(N3CCC4CN(C)CC43)c12
• InChI: InChI=1S/C30H29F2N7O4/c1-33-20-7-19(31)24(32)22-23-26(39-5-4-14-10-37(2)12-21(14)39)17(9-34-28(23)36-25(20)22)15-6-16-27(40)18(30(41)42)11-38(13-43-3)29(16)35-8-15/h6-9,11,14,21,33H,4-5,10,12-13H2,1-3H3,(H,34,36)(H,41,42)
• InChIKey: SRXZXAMISKPPSP-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 128.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 135346410) is 6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c1[nH]c1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4COC)c(N3CCC4CN(C)CC43)c12.

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

The InChIKey is SRXZXAMISKPPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O4/c1-33-20-7-19(31)24(32)22-23-26(39-5-4-14-10-37(2)12-21(14)39)17(9-34-28(23)36-25(20)22)15-6-16-27(40)18(30(41)42)11-38(13-43-3)29(16)35-8-15/h6-9,11,14,21,33H,4-5,10,12-13H2,1-3H3,(H,34,36)(H,41,42).

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

6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 589.60 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5,6-difluoro-4-(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)-8-(methylamino)-9H-pyrido[2,3-b]indol-3-yl]-1-(methoxymethyl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 135346410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).