6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid

C31H30F2N6O4 — CID 153169115

About 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid

6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid (PubChem CID 153169115) has the molecular formula C31H30F2N6O4 and a molecular weight of 588.62 g/mol. Its IUPAC name is 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 153169115
• Molecular Formula: C31H30F2N6O4
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.23
• IUPAC Name: 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid
• SMILES: CNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C3CCNC3)c(N3CCO[C@@H](C)C3)c1-2
• InChI: InChI=1S/C31H30F2N6O4/c1-15-13-38(5-6-43-15)28-20(12-36-24-8-18-23(34-2)9-22(32)27(33)25(18)26(24)28)16-7-19-29(40)21(31(41)42)14-39(30(19)37-10-16)17-3-4-35-11-17/h7,9-10,12,14-15,17,34-35H,3-6,8,11,13H2,1-2H3,(H,41,42)/t15-,17?/m0/s1
• InChIKey: WDVWDSBGKWAHNJ-MYJWUSKBSA-N
• XLogP: 3.81
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid (CID 153169115) is 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid is CNc1cc(F)c(F)c2c1Cc1ncc(-c3cnc4c(c3)c(=O)c(C(=O)O)cn4C3CCNC3)c(N3CCO[C@@H](C)C3)c1-2.

What is the InChIKey of 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is WDVWDSBGKWAHNJ-MYJWUSKBSA-N. The full InChI is InChI=1S/C31H30F2N6O4/c1-15-13-38(5-6-43-15)28-20(12-36-24-8-18-23(34-2)9-22(32)27(33)25(18)26(24)28)16-7-19-29(40)21(31(41)42)14-39(30(19)37-10-16)17-3-4-35-11-17/h7,9-10,12,14-15,17,34-35H,3-6,8,11,13H2,1-2H3,(H,41,42)/t15-,17?/m0/s1.

What are the key properties of 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid?

6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 588.62 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5,6-difluoro-8-(methylamino)-4-[(2S)-2-methylmorpholin-4-yl]-9H-indeno[2,1-b]pyridin-3-yl]-4-oxo-1-pyrrolidin-3-yl-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 153169115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).