6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C31H31FN6O3 — CID 159648526

About 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 159648526) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 159648526
• Molecular Formula: C31H31FN6O3
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.24
• IUPAC Name: 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(-c3cnc4c(c3N3CC[C@H]5CN(C)CC53)-c3cc(F)cc(NC)c3C4)cnc21
• InChI: InChI=1S/C31H31FN6O3/c1-4-37-14-23(31(40)41)29(39)21-7-17(11-35-30(21)37)22-12-34-25-10-19-20(8-18(32)9-24(19)33-2)27(25)28(22)38-6-5-16-13-36(3)15-26(16)38/h7-9,11-12,14,16,26,33H,4-6,10,13,15H2,1-3H3,(H,40,41)/t16-,26?/m0/s1
• InChIKey: MRGNSSRPLJZPGT-AJWVYOOVSA-N
• XLogP: 4.07
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 159648526) is 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(-c3cnc4c(c3N3CC[C@H]5CN(C)CC53)-c3cc(F)cc(NC)c3C4)cnc21.

What is the InChIKey of 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is MRGNSSRPLJZPGT-AJWVYOOVSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-4-37-14-23(31(40)41)29(39)21-7-17(11-35-30(21)37)22-12-34-25-10-19-20(8-18(32)9-24(19)33-2)27(25)28(22)38-6-5-16-13-36(3)15-26(16)38/h7-9,11-12,14,16,26,33H,4-6,10,13,15H2,1-3H3,(H,40,41)/t16-,26?/m0/s1.

What are the key properties of 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 554.63 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(3aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-6-fluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 159648526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).