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

C39H44BrF3N10O4 — CID 175958352

IUPACtert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3nccnc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(Br)c3nccnc23)C1
InChIInChI=1S/C23H24F3N5O2.C16H20BrN5O2/c1-22(2,3)33-21(32)31-11-8-16(13-31)30-20-19-18(27-9-10-28-19)17(12-29-20)14-4-6-15(7-5-14)23(24,25)26;1-16(2,3)24-15(23)22-7-4-10(9-22)21-14-13-12(11(17)8-20-14)18-5-6-19-13/h4-7,9-10,12,16H,8,11,13H2,1-3H3,(H,29,30);5-6,8,10H,4,7,9H2,1-3H3,(H,20,21)/t16-;10-/m00/s1
InChIKeyZVLHDGSJQDADDK-WEEWOMGQSA-N
MW853.74 g/mol
LogP8.34
Rot. Bonds5

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

tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 175958352) has the molecular formula C39H44BrF3N10O4 and a molecular weight of 853.74 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
PubChem CID175958352
Molecular FormulaC39H44BrF3N10O4
Molecular Weight853.74 g/mol
Exact Mass852.27
IUPAC Nametert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3nccnc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(Br)c3nccnc23)C1
InChIInChI=1S/C23H24F3N5O2.C16H20BrN5O2/c1-22(2,3)33-21(32)31-11-8-16(13-31)30-20-19-18(27-9-10-28-19)17(12-29-20)14-4-6-15(7-5-14)23(24,25)26;1-16(2,3)24-15(23)22-7-4-10(9-22)21-14-13-12(11(17)8-20-14)18-5-6-19-13/h4-7,9-10,12,16H,8,11,13H2,1-3H3,(H,29,30);5-6,8,10H,4,7,9H2,1-3H3,(H,20,21)/t16-;10-/m00/s1
InChIKeyZVLHDGSJQDADDK-WEEWOMGQSA-N
XLogP8.34
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.74
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate (CID 175958352) is tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(-c3ccc(C(F)(F)F)cc3)c3nccnc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(Br)c3nccnc23)C1.
What is the InChIKey of tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is ZVLHDGSJQDADDK-WEEWOMGQSA-N. The full InChI is InChI=1S/C23H24F3N5O2.C16H20BrN5O2/c1-22(2,3)33-21(32)31-11-8-16(13-31)30-20-19-18(27-9-10-28-19)17(12-29-20)14-4-6-15(7-5-14)23(24,25)26;1-16(2,3)24-15(23)22-7-4-10(9-22)21-14-13-12(11(17)8-20-14)18-5-6-19-13/h4-7,9-10,12,16H,8,11,13H2,1-3H3,(H,29,30);5-6,8,10H,4,7,9H2,1-3H3,(H,20,21)/t16-;10-/m00/s1.
What are the key properties of tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 853.74 g/mol, XLogP of 8.34, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175958352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).