6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C31H30F3N7O3 — CID 161470497

About 6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 161470497) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 161470497
• Molecular Formula: C31H30F3N7O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: 6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CCC4(CF)CN(C)CC34)c1-2
• InChI: InChI=1S/C31H30F3N7O3/c1-35-21-8-20(33)26(34)24-16(21)7-22-25(24)27(40-5-4-31(13-32)14-39(3)12-23(31)40)18(10-37-22)15-6-17-28(42)19(30(43)44)11-41(36-2)29(17)38-9-15/h6,8-11,23,35-36H,4-5,7,12-14H2,1-3H3,(H,43,44)
• InChIKey: WDAAZNTVEWHNIS-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 115.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 161470497) is 6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4NC)c(N3CCC4(CF)CN(C)CC34)c1-2.

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

The InChIKey is WDAAZNTVEWHNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c1-35-21-8-20(33)26(34)24-16(21)7-22-25(24)27(40-5-4-31(13-32)14-39(3)12-23(31)40)18(10-37-22)15-6-17-28(42)19(30(43)44)11-41(36-2)29(17)38-9-15/h6,8-11,23,35-36H,4-5,7,12-14H2,1-3H3,(H,43,44).

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

6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 605.62 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3a-(fluoromethyl)-5-methyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-5,6-difluoro-8-(methylamino)-9H-indeno[2,1-b]pyridin-3-yl]-1-(methylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 161470497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).