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

C31H23F8N5O3 — CID 146583751

About 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-[4-(trifluoromethyl)isoquinolin-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-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583751) has the molecular formula C31H23F8N5O3 and a molecular weight of 665.54 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-[4-(trifluoromethyl)isoquinolin-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-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
• PubChem CID: 146583751
• Molecular Formula: C31H23F8N5O3
• Molecular Weight: 665.54 g/mol
• Exact Mass: 665.17
• IUPAC Name: 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-[4-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
• SMILES: CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3ncc4ccccc4c3C(F)(F)F)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C31H23F8N5O3/c1-2-23(30(34,35)36)42-16-11-20(32)24(21(33)12-16)28(45)43-22(29(46)47)13-17-7-8-19(27-40-9-10-44(17)27)26-25(31(37,38)39)18-6-4-3-5-15(18)14-41-26/h3-12,14,22-23,42H,2,13H2,1H3,(H,43,45)(H,46,47)
• InChIKey: FQEIUKOKXSCANJ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 108.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.54
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(trifluoromethyl)isoquinolin-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-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583751) is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-[4-(trifluoromethyl)isoquinolin-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-(trifluoromethyl)isoquinolin-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-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3ncc4ccccc4c3C(F)(F)F)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-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?

The InChIKey is FQEIUKOKXSCANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F8N5O3/c1-2-23(30(34,35)36)42-16-11-20(32)24(21(33)12-16)28(45)43-22(29(46)47)13-17-7-8-19(27-40-9-10-44(17)27)26-25(31(37,38)39)18-6-4-3-5-15(18)14-41-26/h3-12,14,22-23,42H,2,13H2,1H3,(H,43,45)(H,46,47).

What are the key properties of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-[4-(trifluoromethyl)isoquinolin-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-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 665.54 g/mol, XLogP of 7.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(trifluoromethyl)isoquinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).