benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

C37H34F2N6O3 — CID 161479311

About benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate

benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 161479311) has the molecular formula C37H34F2N6O3 and a molecular weight of 648.71 g/mol. Its IUPAC name is benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 161479311
• Molecular Formula: C37H34F2N6O3
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.27
• IUPAC Name: benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)OCc3ccccc3)cn4C)c(N3CC[C@@H]4CN(C)C[C@@H]43)c1-2
• InChI: InChI=1S/C37H34F2N6O3/c1-40-28-13-27(38)33(39)31-23(28)12-29-32(31)34(45-10-9-21-16-43(2)18-30(21)45)25(15-41-29)22-11-24-35(46)26(17-44(3)36(24)42-14-22)37(47)48-19-20-7-5-4-6-8-20/h4-8,11,13-15,17,21,30,40H,9-10,12,16,18-19H2,1-3H3/t21-,30+/m1/s1
• InChIKey: RSJLMZFSPHSOFK-DFXYEROKSA-N
• XLogP: 5.38
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate (CID 161479311) is benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is CNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)OCc3ccccc3)cn4C)c(N3CC[C@@H]4CN(C)C[C@@H]43)c1-2.

What is the InChIKey of benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is RSJLMZFSPHSOFK-DFXYEROKSA-N. The full InChI is InChI=1S/C37H34F2N6O3/c1-40-28-13-27(38)33(39)31-23(28)12-29-32(31)34(45-10-9-21-16-43(2)18-30(21)45)25(15-41-29)22-11-24-35(46)26(17-44(3)36(24)42-14-22)37(47)48-19-20-7-5-4-6-8-20/h4-8,11,13-15,17,21,30,40H,9-10,12,16,18-19H2,1-3H3/t21-,30+/m1/s1.

What are the key properties of benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate?

benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 648.71 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 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-indeno[2,1-b]pyridin-3-yl]-1-methyl-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 161479311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).