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

C41H44BrF5N8O4 — CID 175958407

About tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-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-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175958407) has the molecular formula C41H44BrF5N8O4 and a molecular weight of 887.75 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-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-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 175958407
• Molecular Formula: C41H44BrF5N8O4
• Molecular Weight: 887.75 g/mol
• Exact Mass: 886.26
• IUPAC Name: tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](F)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1.CC(C)(C)OC(=O)N1C[C@H](F)[C@H](Nc2ncc(Br)c3ncccc23)C1
• InChI: InChI=1S/C24H24F4N4O2.C17H20BrFN4O2/c1-23(2,3)34-22(33)32-12-18(25)19(13-32)31-21-16-5-4-10-29-20(16)17(11-30-21)14-6-8-15(9-7-14)24(26,27)28;1-17(2,3)25-16(24)23-8-12(19)13(9-23)22-15-10-5-4-6-20-14(10)11(18)7-21-15/h4-11,18-19H,12-13H2,1-3H3,(H,30,31);4-7,12-13H,8-9H2,1-3H3,(H,21,22)/t18-,19+;12-,13+/m00/s1
• InChIKey: DGYXAKPSQCDGNC-BMBVMAMXSA-N
• XLogP: 9.45
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.75
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-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-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate (CID 175958407) is tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-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-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-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-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3ncccc23)C1.CC(C)(C)OC(=O)N1C[C@H](F)[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-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is DGYXAKPSQCDGNC-BMBVMAMXSA-N. The full InChI is InChI=1S/C24H24F4N4O2.C17H20BrFN4O2/c1-23(2,3)34-22(33)32-12-18(25)19(13-32)31-21-16-5-4-10-29-20(16)17(11-30-21)14-6-8-15(9-7-14)24(26,27)28;1-17(2,3)25-16(24)23-8-12(19)13(9-23)22-15-10-5-4-6-20-14(10)11(18)7-21-15/h4-11,18-19H,12-13H2,1-3H3,(H,30,31);4-7,12-13H,8-9H2,1-3H3,(H,21,22)/t18-,19+;12-,13+/m00/s1.

What are the key properties of tert-butyl (3R,4S)-3-[(8-bromo-1,6-naphthyridin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-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-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 887.75 g/mol, XLogP of 9.45, 5 rotatable bonds, 2 hydrogen bond donors, and 10 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-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175958407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).