propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

C25H26BrF6N3O3 — CID 70685367

About propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate

propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (PubChem CID 70685367) has the molecular formula C25H26BrF6N3O3 and a molecular weight of 610.39 g/mol. Its IUPAC name is propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• PubChem CID: 70685367
• Molecular Formula: C25H26BrF6N3O3
• Molecular Weight: 610.39 g/mol
• Exact Mass: 609.11
• IUPAC Name: propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate
• SMILES: CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(Br)ccc2N1C(=O)OC(C)C
• InChI: InChI=1S/C25H26BrF6N3O3/c1-5-18-11-20(22-19(6-7-21(26)33-22)35(18)23(37)38-13(2)3)34(14(4)36)12-15-8-16(24(27,28)29)10-17(9-15)25(30,31)32/h6-10,13,18,20H,5,11-12H2,1-4H3/t18-,20+/m1/s1
• InChIKey: GDEZPRWDAUUFHI-QUCCMNQESA-N
• XLogP: 7.51
• TPSA: 62.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.39
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The IUPAC name of propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate (CID 70685367) is propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate.

What is the SMILES notation for propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The canonical SMILES for propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2nc(Br)ccc2N1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

The InChIKey is GDEZPRWDAUUFHI-QUCCMNQESA-N. The full InChI is InChI=1S/C25H26BrF6N3O3/c1-5-18-11-20(22-19(6-7-21(26)33-22)35(18)23(37)38-13(2)3)34(14(4)36)12-15-8-16(24(27,28)29)10-17(9-15)25(30,31)32/h6-10,13,18,20H,5,11-12H2,1-4H3/t18-,20+/m1/s1.

What are the key properties of propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate?

propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate has a molecular weight of 610.39 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R,4S)-4-[acetyl-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-6-bromo-2-ethyl-3,4-dihydro-2H-1,5-naphthyridine-1-carboxylate is sourced from PubChem (CID 70685367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).