6-[4-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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

C28H24F2N6O5 — CID 155247892

About 6-[4-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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 155247892) has the molecular formula C28H24F2N6O5 and a molecular weight of 562.53 g/mol. Its IUPAC name is 6-[4-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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: 155247892
• Molecular Formula: C28H24F2N6O5
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.18
• IUPAC Name: 6-[4-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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]4C(O)CO[C@@H]4C3)c12
• InChI: InChI=1S/C28H24F2N6O5/c1-31-17-4-16(29)22(30)20-21-24(36-8-14-18(37)10-41-19(14)9-36)13(6-32-26(21)34-23(17)20)11-3-12-25(38)15(28(39)40)7-35(2)27(12)33-5-11/h3-7,14,18-19,31,37H,8-10H2,1-2H3,(H,32,34)(H,39,40)/t14-,18?,19-/m1/s1
• InChIKey: LVMNDGUICCEKFD-LVYUKURTSA-N
• XLogP: 2.84
• TPSA: 145.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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 155247892) is 6-[4-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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]4C(O)CO[C@@H]4C3)c12.

What is the InChIKey of 6-[4-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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 LVMNDGUICCEKFD-LVYUKURTSA-N. The full InChI is InChI=1S/C28H24F2N6O5/c1-31-17-4-16(29)22(30)20-21-24(36-8-14-18(37)10-41-19(14)9-36)13(6-32-26(21)34-23(17)20)11-3-12-25(38)15(28(39)40)7-35(2)27(12)33-5-11/h3-7,14,18-19,31,37H,8-10H2,1-2H3,(H,32,34)(H,39,40)/t14-,18?,19-/m1/s1.

What are the key properties of 6-[4-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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 562.53 g/mol, XLogP of 2.84, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aR,6aS)-3-hydroxy-2,3,3a,4,6,6a-hexahydrofuro[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 155247892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).