methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate

C29H27BrF3N5O5 — CID 118171935

About methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate

methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate (PubChem CID 118171935) has the molecular formula C29H27BrF3N5O5 and a molecular weight of 662.46 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate
• PubChem CID: 118171935
• Molecular Formula: C29H27BrF3N5O5
• Molecular Weight: 662.46 g/mol
• Exact Mass: 661.11
• IUPAC Name: methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate
• SMILES: COC(=O)[C@@H](NC(=O)c1ccc(Cn2nc(C)c(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c2C)cc1)C(C)O
• InChI: InChI=1S/C29H27BrF3N5O5/c1-14-24(35-27(41)21-12-23(29(31,32)33)34-22-10-9-19(30)11-20(21)22)15(2)38(37-14)13-17-5-7-18(8-6-17)26(40)36-25(16(3)39)28(42)43-4/h5-12,16,25,39H,13H2,1-4H3,(H,35,41)(H,36,40)/t16?,25-/m0/s1
• InChIKey: ILBFPVAMDWOGJV-JIKORUOASA-N
• XLogP: 4.78
• TPSA: 135.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.46
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate?

The IUPAC name of methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate (CID 118171935) is methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate?

The canonical SMILES for methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate is COC(=O)[C@@H](NC(=O)c1ccc(Cn2nc(C)c(NC(=O)c3cc(C(F)(F)F)nc4ccc(Br)cc34)c2C)cc1)C(C)O.

What is the InChIKey of methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate?

The InChIKey is ILBFPVAMDWOGJV-JIKORUOASA-N. The full InChI is InChI=1S/C29H27BrF3N5O5/c1-14-24(35-27(41)21-12-23(29(31,32)33)34-22-10-9-19(30)11-20(21)22)15(2)38(37-14)13-17-5-7-18(8-6-17)26(40)36-25(16(3)39)28(42)43-4/h5-12,16,25,39H,13H2,1-4H3,(H,35,41)(H,36,40)/t16?,25-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate?

methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate has a molecular weight of 662.46 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[[4-[[6-bromo-2-(trifluoromethyl)quinoline-4-carbonyl]amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 118171935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).