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

C36H37BrF3N11O3 — CID 175958351

IUPACtert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]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)cn3)c3nccnc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(Br)c3nccnc23)C1
InChIInChI=1S/C20H17F3N6O.C16H20BrN5O2/c1-2-16(30)29-8-5-13(11-29)28-19-18-17(24-6-7-25-18)14(10-27-19)15-4-3-12(9-26-15)20(21,22)23;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/h2-4,6-7,9-10,13H,1,5,8,11H2,(H,27,28);5-6,8,10H,4,7,9H2,1-3H3,(H,20,21)/t13-;10-/m00/s1
InChIKeyHUZHEHPPEVASIS-RFSNLKLESA-N
MW808.66 g/mol
LogP6.51
Rot. Bonds6

About tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175958351) has the molecular formula C36H37BrF3N11O3 and a molecular weight of 808.66 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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID175958351
Molecular FormulaC36H37BrF3N11O3
Molecular Weight808.66 g/mol
Exact Mass807.22
IUPAC Nametert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]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)cn3)c3nccnc23)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ncc(Br)c3nccnc23)C1
InChIInChI=1S/C20H17F3N6O.C16H20BrN5O2/c1-2-16(30)29-8-5-13(11-29)28-19-18-17(24-6-7-25-18)14(10-27-19)15-4-3-12(9-26-15)20(21,22)23;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/h2-4,6-7,9-10,13H,1,5,8,11H2,(H,27,28);5-6,8,10H,4,7,9H2,1-3H3,(H,20,21)/t13-;10-/m00/s1
InChIKeyHUZHEHPPEVASIS-RFSNLKLESA-N
XLogP6.51
TPSA164.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 175958351) is tert-butyl (3S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]pyrrolidine-1-carboxylate;1-[(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]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)cn3)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-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HUZHEHPPEVASIS-RFSNLKLESA-N. The full InChI is InChI=1S/C20H17F3N6O.C16H20BrN5O2/c1-2-16(30)29-8-5-13(11-29)28-19-18-17(24-6-7-25-18)14(10-27-19)15-4-3-12(9-26-15)20(21,22)23;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/h2-4,6-7,9-10,13H,1,5,8,11H2,(H,27,28);5-6,8,10H,4,7,9H2,1-3H3,(H,20,21)/t13-;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-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 808.66 g/mol, XLogP of 6.51, 6 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;1-[(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175958351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).