ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C25H24Br2F3N5O2 — CID 87193042

About ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 87193042) has the molecular formula C25H24Br2F3N5O2 and a molecular weight of 643.30 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 87193042
• Molecular Formula: C25H24Br2F3N5O2
• Molecular Weight: 643.30 g/mol
• Exact Mass: 641.02
• IUPAC Name: ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(Br)c(Cc3cccc(Br)n3)n2)C[C@H]1CC
• InChI: InChI=1S/C25H24Br2F3N5O2/c1-3-16-12-19(17-10-14(25(28,29)30)8-9-21(17)35(16)24(36)37-4-2)33-23-31-13-18(26)20(34-23)11-15-6-5-7-22(27)32-15/h5-10,13,16,19H,3-4,11-12H2,1-2H3,(H,31,33,34)/t16-,19+/m1/s1
• InChIKey: WFOUHFZLASVMPG-APWZRJJASA-N
• XLogP: 7.30
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.30
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 87193042) is ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2ncc(Br)c(Cc3cccc(Br)n3)n2)C[C@H]1CC.

What is the InChIKey of ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is WFOUHFZLASVMPG-APWZRJJASA-N. The full InChI is InChI=1S/C25H24Br2F3N5O2/c1-3-16-12-19(17-10-14(25(28,29)30)8-9-21(17)35(16)24(36)37-4-2)33-23-31-13-18(26)20(34-23)11-15-6-5-7-22(27)32-15/h5-10,13,16,19H,3-4,11-12H2,1-2H3,(H,31,33,34)/t16-,19+/m1/s1.

What are the key properties of ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?

ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 643.30 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4S)-4-[[5-bromo-4-[(6-bromo-2-pyridinyl)methyl]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 87193042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).