(2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid

C26H20BrF6N5O2 — CID 87428935

About (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid

(2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid (PubChem CID 87428935) has the molecular formula C26H20BrF6N5O2 and a molecular weight of 628.37 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
• PubChem CID: 87428935
• Molecular Formula: C26H20BrF6N5O2
• Molecular Weight: 628.37 g/mol
• Exact Mass: 627.07
• IUPAC Name: (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid
• SMILES: CC[C@]1(N)C[C@@H](C(c2cc(C#N)cc(C(F)(F)F)c2)c2ncc(Br)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)O
• InChI: InChI=1S/C26H20BrF6N5O2/c1-2-24(35)9-19(18-8-15(25(28,29)30)3-4-20(18)38(24)23(39)40)21(22-36-11-17(27)12-37-22)14-5-13(10-34)6-16(7-14)26(31,32)33/h3-8,11-12,19,21H,2,9,35H2,1H3,(H,39,40)/t19-,21?,24-/m1/s1
• InChIKey: GWDKBDVZGOXZKB-PBFVZKOQSA-N
• XLogP: 7.02
• TPSA: 116.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.37
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

The IUPAC name of (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid (CID 87428935) is (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid.

What is the SMILES notation for (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

The canonical SMILES for (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid is CC[C@]1(N)C[C@@H](C(c2cc(C#N)cc(C(F)(F)F)c2)c2ncc(Br)cn2)c2cc(C(F)(F)F)ccc2N1C(=O)O.

What is the InChIKey of (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

The InChIKey is GWDKBDVZGOXZKB-PBFVZKOQSA-N. The full InChI is InChI=1S/C26H20BrF6N5O2/c1-2-24(35)9-19(18-8-15(25(28,29)30)3-4-20(18)38(24)23(39)40)21(22-36-11-17(27)12-37-22)14-5-13(10-34)6-16(7-14)26(31,32)33/h3-8,11-12,19,21H,2,9,35H2,1H3,(H,39,40)/t19-,21?,24-/m1/s1.

What are the key properties of (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid?

(2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid has a molecular weight of 628.37 g/mol, XLogP of 7.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-2-amino-4-[(5-bromopyrimidin-2-yl)-[3-cyano-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylic acid is sourced from PubChem (CID 87428935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).