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

C30H29F2N7O4 — CID 135346122

About 6-[4-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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 135346122) has the molecular formula C30H29F2N7O4 and a molecular weight of 589.60 g/mol. Its IUPAC name is 6-[4-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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: 135346122
• Molecular Formula: C30H29F2N7O4
• Molecular Weight: 589.60 g/mol
• Exact Mass: 589.22
• IUPAC Name: 6-[4-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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]4CCN(CCO)[C@@H]4C3)c12
• InChI: InChI=1S/C30H29F2N7O4/c1-33-20-8-19(31)24(32)22-23-26(39-11-14-3-4-38(5-6-40)21(14)13-39)17(10-34-28(23)36-25(20)22)15-7-16-27(41)18(30(42)43)12-37(2)29(16)35-9-15/h7-10,12,14,21,33,40H,3-6,11,13H2,1-2H3,(H,34,36)(H,42,43)/t14-,21+/m0/s1
• InChIKey: ZQUCGVGPQHKAOC-LHSJRXKWSA-N
• XLogP: 3.15
• TPSA: 139.61 Ų
• H-Bond Donors: 4
• 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	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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 135346122) is 6-[4-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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]4CCN(CCO)[C@@H]4C3)c12.

What is the InChIKey of 6-[4-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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 ZQUCGVGPQHKAOC-LHSJRXKWSA-N. The full InChI is InChI=1S/C30H29F2N7O4/c1-33-20-8-19(31)24(32)22-23-26(39-11-14-3-4-38(5-6-40)21(14)13-39)17(10-34-28(23)36-25(20)22)15-7-16-27(41)18(30(42)43)12-37(2)29(16)35-9-15/h7-10,12,14,21,33,40H,3-6,11,13H2,1-2H3,(H,34,36)(H,42,43)/t14-,21+/m0/s1.

What are the key properties of 6-[4-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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 589.60 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aS,6aS)-1-(2-hydroxyethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-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 135346122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).