tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate

C41H46BrF3N8O6 — CID 175958366

About tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175958366) has the molecular formula C41H46BrF3N8O6 and a molecular weight of 883.77 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 175958366
• Molecular Formula: C41H46BrF3N8O6
• Molecular Weight: 883.77 g/mol
• Exact Mass: 882.27
• IUPAC Name: tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1.CC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2ncc(Br)c3ncccc23)C1
• InChI: InChI=1S/C24H25F3N4O3.C17H21BrN4O3/c1-23(2,3)34-22(33)31-12-18(19(32)13-31)30-21-16-5-4-10-28-20(16)17(11-29-21)14-6-8-15(9-7-14)24(25,26)27;1-17(2,3)25-16(24)22-8-12(13(23)9-22)21-15-10-5-4-6-19-14(10)11(18)7-20-15/h4-11,18-19,32H,12-13H2,1-3H3,(H,29,30);4-7,12-13,23H,8-9H2,1-3H3,(H,20,21)/t18-,19+;12-,13+/m11/s1
• InChIKey: VSBBSVMDXPTAFK-NAUCCMPVSA-N
• XLogP: 7.49
• TPSA: 175.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.77
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate (CID 175958366) is tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1.CC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2ncc(Br)c3ncccc23)C1.

What is the InChIKey of tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is VSBBSVMDXPTAFK-NAUCCMPVSA-N. The full InChI is InChI=1S/C24H25F3N4O3.C17H21BrN4O3/c1-23(2,3)34-22(33)31-12-18(19(32)13-31)30-21-16-5-4-10-28-20(16)17(11-29-21)14-6-8-15(9-7-14)24(25,26)27;1-17(2,3)25-16(24)22-8-12(13(23)9-22)21-15-10-5-4-6-19-14(10)11(18)7-20-15/h4-11,18-19,32H,12-13H2,1-3H3,(H,29,30);4-7,12-13,23H,8-9H2,1-3H3,(H,20,21)/t18-,19+;12-,13+/m11/s1.

What are the key properties of tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 883.77 g/mol, XLogP of 7.49, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-hydroxy-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175958366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).