tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate

C21H24F2N6O2 — CID 58303290

IUPACtert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2cncc(-c3cnc4ccccn34)n2)C[C@H]1C(F)F
InChIInChI=1S/C21H24F2N6O2/c1-21(2,3)31-20(30)29-12-13(8-15(29)19(22)23)26-17-11-24-9-14(27-17)16-10-25-18-6-4-5-7-28(16)18/h4-7,9-11,13,15,19H,8,12H2,1-3H3,(H,26,27)/t13-,15+/m1/s1
InChIKeyOUTAWPAYMUXASE-HIFRSBDPSA-N
MW430.46 g/mol
LogP3.85
Rot. Bonds4

About tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 58303290) has the molecular formula C21H24F2N6O2 and a molecular weight of 430.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID58303290
Molecular FormulaC21H24F2N6O2
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Nametert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2cncc(-c3cnc4ccccn34)n2)C[C@H]1C(F)F
InChIInChI=1S/C21H24F2N6O2/c1-21(2,3)31-20(30)29-12-13(8-15(29)19(22)23)26-17-11-24-9-14(27-17)16-10-25-18-6-4-5-7-28(16)18/h4-7,9-11,13,15,19H,8,12H2,1-3H3,(H,26,27)/t13-,15+/m1/s1
InChIKeyOUTAWPAYMUXASE-HIFRSBDPSA-N
XLogP3.85
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate (CID 58303290) is tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2cncc(-c3cnc4ccccn34)n2)C[C@H]1C(F)F.
What is the InChIKey of tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is OUTAWPAYMUXASE-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H24F2N6O2/c1-21(2,3)31-20(30)29-12-13(8-15(29)19(22)23)26-17-11-24-9-14(27-17)16-10-25-18-6-4-5-7-28(16)18/h4-7,9-11,13,15,19H,8,12H2,1-3H3,(H,26,27)/t13-,15+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-(difluoromethyl)-4-[(6-imidazo[1,2-a]pyridin-3-ylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58303290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).