tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate

C39H42BrF5N10O4 — CID 175958364

About tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175958364) has the molecular formula C39H42BrF5N10O4 and a molecular weight of 889.72 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 175958364
• Molecular Formula: C39H42BrF5N10O4
• Molecular Weight: 889.72 g/mol
• Exact Mass: 888.25
• IUPAC Name: tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-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)c3nccnc23)C1.CC(C)(C)OC(=O)N1C[C@H](F)[C@H](Nc2ncc(Br)c3nccnc23)C1
• InChI: InChI=1S/C23H23F4N5O2.C16H19BrFN5O2/c1-22(2,3)34-21(33)32-11-16(24)17(12-32)31-20-19-18(28-8-9-29-19)15(10-30-20)13-4-6-14(7-5-13)23(25,26)27;1-16(2,3)25-15(24)23-7-10(18)11(8-23)22-14-13-12(9(17)6-21-14)19-4-5-20-13/h4-10,16-17H,11-12H2,1-3H3,(H,30,31);4-6,10-11H,7-8H2,1-3H3,(H,21,22)/t16-,17+;10-,11+/m00/s1
• InChIKey: FXXMOHXJUUUDKC-URCVBLBQSA-N
• XLogP: 8.24
• TPSA: 160.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.72
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate (CID 175958364) is tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-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)c3nccnc23)C1.CC(C)(C)OC(=O)N1C[C@H](F)[C@H](Nc2ncc(Br)c3nccnc23)C1.

What is the InChIKey of tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is FXXMOHXJUUUDKC-URCVBLBQSA-N. The full InChI is InChI=1S/C23H23F4N5O2.C16H19BrFN5O2/c1-22(2,3)34-21(33)32-11-16(24)17(12-32)31-20-19-18(28-8-9-29-19)15(10-30-20)13-4-6-14(7-5-13)23(25,26)27;1-16(2,3)25-15(24)23-7-10(18)11(8-23)22-14-13-12(9(17)6-21-14)19-4-5-20-13/h4-10,16-17H,11-12H2,1-3H3,(H,30,31);4-6,10-11H,7-8H2,1-3H3,(H,21,22)/t16-,17+;10-,11+/m00/s1.

What are the key properties of tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 889.72 g/mol, XLogP of 8.24, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;tert-butyl (3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175958364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).