2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid

C32H26F5N5O4 — CID 146567119

About 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid

2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146567119) has the molecular formula C32H26F5N5O4 and a molecular weight of 639.58 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
• PubChem CID: 146567119
• Molecular Formula: C32H26F5N5O4
• Molecular Weight: 639.58 g/mol
• Exact Mass: 639.19
• IUPAC Name: 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid
• SMILES: CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3cc4cnccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C32H26F5N5O4/c1-3-26(32(35,36)37)40-18-13-22(33)27(23(34)14-18)29(43)41-24(31(45)46)12-16-6-7-20(28-19(16)5-4-9-39-28)21-11-17-15-38-10-8-25(17)42(2)30(21)44/h4-11,13-15,24,26,40H,3,12H2,1-2H3,(H,41,43)(H,45,46)
• InChIKey: AMAQOHVGSLTFLH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid?

The IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid (CID 146567119) is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid.

What is the SMILES notation for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid?

The canonical SMILES for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid is CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3cc4cnccc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.

What is the InChIKey of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid?

The InChIKey is AMAQOHVGSLTFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F5N5O4/c1-3-26(32(35,36)37)40-18-13-22(33)27(23(34)14-18)29(43)41-24(31(45)46)12-16-6-7-20(28-19(16)5-4-9-39-28)21-11-17-15-38-10-8-25(17)42(2)30(21)44/h4-11,13-15,24,26,40H,3,12H2,1-2H3,(H,41,43)(H,45,46).

What are the key properties of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid?

2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 639.58 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).