tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C37H38BrF3N10O3 — CID 175958388

IUPACtert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=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/C21H18F3N5O.C16H20BrN5O2/c1-2-17(30)29-10-7-15(12-29)28-20-19-18(25-8-9-26-19)16(11-27-20)13-3-5-14(6-4-13)21(22,23)24;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/h2-6,8-9,11,15H,1,7,10,12H2,(H,27,28);5-6,8,10H,4,7,9H2,1-3H3,(H,20,21)/t15-;10-/m00/s1
InChIKeyMNQOATHKGAIOCJ-GGCSJZSCSA-N
MW807.68 g/mol
LogP7.12
Rot. Bonds6

About tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175958388) has the molecular formula C37H38BrF3N10O3 and a molecular weight of 807.68 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175958388
Molecular FormulaC37H38BrF3N10O3
Molecular Weight807.68 g/mol
Exact Mass806.23
IUPAC Nametert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=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/C21H18F3N5O.C16H20BrN5O2/c1-2-17(30)29-10-7-15(12-29)28-20-19-18(25-8-9-26-19)16(11-27-20)13-3-5-14(6-4-13)21(22,23)24;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/h2-6,8-9,11,15H,1,7,10,12H2,(H,27,28);5-6,8,10H,4,7,9H2,1-3H3,(H,20,21)/t15-;10-/m00/s1
InChIKeyMNQOATHKGAIOCJ-GGCSJZSCSA-N
XLogP7.12
TPSA151.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.68
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one 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;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 175958388) is tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=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;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MNQOATHKGAIOCJ-GGCSJZSCSA-N. The full InChI is InChI=1S/C21H18F3N5O.C16H20BrN5O2/c1-2-17(30)29-10-7-15(12-29)28-20-19-18(25-8-9-26-19)16(11-27-20)13-3-5-14(6-4-13)21(22,23)24;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/h2-6,8-9,11,15H,1,7,10,12H2,(H,27,28);5-6,8,10H,4,7,9H2,1-3H3,(H,20,21)/t15-;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;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 807.68 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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;1-[(3S)-3-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175958388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).