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

C37H36BrF5N10O3 — CID 175958383

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

tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;1-[(3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 175958383) has the molecular formula C37H36BrF5N10O3 and a molecular weight of 843.66 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;1-[(3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;1-[(3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 175958383
• Molecular Formula: C37H36BrF5N10O3
• Molecular Weight: 843.66 g/mol
• Exact Mass: 842.21
• IUPAC Name: tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;1-[(3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=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/C21H17F4N5O.C16H19BrFN5O2/c1-2-17(31)30-10-15(22)16(11-30)29-20-19-18(26-7-8-27-19)14(9-28-20)12-3-5-13(6-4-12)21(23,24)25;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/h2-9,15-16H,1,10-11H2,(H,28,29);4-6,10-11H,7-8H2,1-3H3,(H,21,22)/t15-,16+;10-,11+/m00/s1
• InChIKey: VWMZTAVKIIXLKB-NDLYUTTKSA-N
• XLogP: 7.01
• TPSA: 151.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.66
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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;1-[(3S,4R)-3-fluoro-4-[[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 (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;1-[(3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 175958383) is tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;1-[(3S,4R)-3-fluoro-4-[[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 (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;1-[(3S,4R)-3-fluoro-4-[[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 (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;1-[(3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=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;1-[(3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is VWMZTAVKIIXLKB-NDLYUTTKSA-N. The full InChI is InChI=1S/C21H17F4N5O.C16H19BrFN5O2/c1-2-17(31)30-10-15(22)16(11-30)29-20-19-18(26-7-8-27-19)14(9-28-20)12-3-5-13(6-4-12)21(23,24)25;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/h2-9,15-16H,1,10-11H2,(H,28,29);4-6,10-11H,7-8H2,1-3H3,(H,21,22)/t15-,16+;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;1-[(3S,4R)-3-fluoro-4-[[8-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?

tert-butyl (3R,4S)-3-[(8-bromopyrido[3,4-b]pyrazin-5-yl)amino]-4-fluoropyrrolidine-1-carboxylate;1-[(3S,4R)-3-fluoro-4-[[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 843.66 g/mol, XLogP of 7.01, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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;1-[(3S,4R)-3-fluoro-4-[[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 175958383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).