2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

C32H28F5N5O5 — CID 146583742

About 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583742) has the molecular formula C32H28F5N5O5 and a molecular weight of 657.60 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
• PubChem CID: 146583742
• Molecular Formula: C32H28F5N5O5
• Molecular Weight: 657.60 g/mol
• Exact Mass: 657.20
• IUPAC Name: 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
• SMILES: CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(OC)c4ccccc4n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C32H28F5N5O5/c1-4-24(32(35,36)37)39-16-13-20(33)26(21(34)14-16)29(43)40-22(31(45)46)15-17-9-10-19(28-38-11-12-42(17)28)25-27(47-3)18-7-5-6-8-23(18)41(2)30(25)44/h5-14,22,24,39H,4,15H2,1-3H3,(H,40,43)(H,45,46)
• InChIKey: PNPPAFZAHQRIAJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 126.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?

The IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583742) is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?

The canonical SMILES for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(OC)c4ccccc4n(C)c3=O)c3nccn23)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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?

The InChIKey is PNPPAFZAHQRIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N5O5/c1-4-24(32(35,36)37)39-16-13-20(33)26(21(34)14-16)29(43)40-22(31(45)46)15-17-9-10-19(28-38-11-12-42(17)28)25-27(47-3)18-7-5-6-8-23(18)41(2)30(25)44/h5-14,22,24,39H,4,15H2,1-3H3,(H,40,43)(H,45,46).

What are the key properties of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?

2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 657.60 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 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-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).