(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid

C41H36F8N6O6 — CID 164965218

About (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid

(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid (PubChem CID 164965218) has the molecular formula C41H36F8N6O6 and a molecular weight of 860.76 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid
• PubChem CID: 164965218
• Molecular Formula: C41H36F8N6O6
• Molecular Weight: 860.76 g/mol
• Exact Mass: 860.26
• IUPAC Name: (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid
• SMILES: C[C@@H](Nc1cc(F)c(C(=O)O)c(F)c1)C(F)(F)F.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12
• InChI: InChI=1S/C31H28F3N5O4.C10H8F5NO2/c1-15(2)36-18-12-22(33)27(23(34)13-18)29(40)37-24(31(42)43)14-19-6-7-20(28-35-9-10-39(19)28)26-16(3)21-11-17(32)5-8-25(21)38(4)30(26)41;1-4(10(13,14)15)16-5-2-6(11)8(9(17)18)7(12)3-5/h5-13,15,24,36H,14H2,1-4H3,(H,37,40)(H,42,43);2-4,16H,1H3,(H,17,18)/t24-;4-/m01/s1
• InChIKey: CJVPNQNXUUSMIC-OEJSOIFBSA-N
• XLogP: 7.85
• TPSA: 167.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.76
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid?

The IUPAC name of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid (CID 164965218) is (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid.

What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid?

The canonical SMILES for (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid is C[C@@H](Nc1cc(F)c(C(=O)O)c(F)c1)C(F)(F)F.Cc1c(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NC(C)C)cc3F)C(=O)O)n3ccnc23)c(=O)n(C)c2ccc(F)cc12.

What is the InChIKey of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid?

The InChIKey is CJVPNQNXUUSMIC-OEJSOIFBSA-N. The full InChI is InChI=1S/C31H28F3N5O4.C10H8F5NO2/c1-15(2)36-18-12-22(33)27(23(34)13-18)29(40)37-24(31(42)43)14-19-6-7-20(28-35-9-10-39(19)28)26-16(3)21-11-17(32)5-8-25(21)38(4)30(26)41;1-4(10(13,14)15)16-5-2-6(11)8(9(17)18)7(12)3-5/h5-13,15,24,36H,14H2,1-4H3,(H,37,40)(H,42,43);2-4,16H,1H3,(H,17,18)/t24-;4-/m01/s1.

What are the key properties of (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid?

(2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid has a molecular weight of 860.76 g/mol, XLogP of 7.85, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2,6-difluoro-4-(propan-2-ylamino)benzoyl]amino]-3-[8-(6-fluoro-1,4-dimethyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,6-difluoro-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]benzoic acid is sourced from PubChem (CID 164965218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).