methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate

C32H28F8N4O4 — CID 157359025

About methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate

methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate (PubChem CID 157359025) has the molecular formula C32H28F8N4O4 and a molecular weight of 684.58 g/mol. Its IUPAC name is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
• PubChem CID: 157359025
• Molecular Formula: C32H28F8N4O4
• Molecular Weight: 684.58 g/mol
• Exact Mass: 684.20
• IUPAC Name: methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c(C(F)(F)F)cn(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F
• InChI: InChI=1S/C32H28F8N4O4/c1-5-24(32(38,39)40)42-17-12-21(33)26(22(34)13-17)28(45)43-23(30(47)48-4)11-16-8-9-19(27-18(16)7-6-10-41-27)25-15(2)20(31(35,36)37)14-44(3)29(25)46/h6-10,12-14,23-24,42H,5,11H2,1-4H3,(H,43,45)/t23-,24+/m0/s1
• InChIKey: CTRWNZRLIJWJCJ-BJKOFHAPSA-N
• XLogP: 6.47
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The IUPAC name of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate (CID 157359025) is methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The canonical SMILES for methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C)c(C(F)(F)F)cn(C)c3=O)c3ncccc23)C(=O)OC)c(F)c1)C(F)(F)F.

What is the InChIKey of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

The InChIKey is CTRWNZRLIJWJCJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C32H28F8N4O4/c1-5-24(32(38,39)40)42-17-12-21(33)26(22(34)13-17)28(45)43-23(30(47)48-4)11-16-8-9-19(27-18(16)7-6-10-41-27)25-15(2)20(31(35,36)37)14-44(3)29(25)46/h6-10,12-14,23-24,42H,5,11H2,1-4H3,(H,43,45)/t23-,24+/m0/s1.

What are the key properties of methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate?

methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate has a molecular weight of 684.58 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1,4-dimethyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoate is sourced from PubChem (CID 157359025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).