tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate

C21H25F2N5O3 — CID 20829969

IUPACtert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25F2N5O3/c1-21(2,3)31-20(30)28-6-5-16(12-28)27(4)19(29)26-18-11-24-17(10-25-18)13-7-14(22)9-15(23)8-13/h7-11,16H,5-6,12H2,1-4H3,(H,25,26,29)
InChIKeyYYGGVZGBECMAOW-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.89
Rot. Bonds3

About tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate (PubChem CID 20829969) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate
PubChem CID20829969
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Nametert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate
SMILESCN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H25F2N5O3/c1-21(2,3)31-20(30)28-6-5-16(12-28)27(4)19(29)26-18-11-24-17(10-25-18)13-7-14(22)9-15(23)8-13/h7-11,16H,5-6,12H2,1-4H3,(H,25,26,29)
InChIKeyYYGGVZGBECMAOW-UHFFFAOYSA-N
XLogP3.89
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[5-(3,5-difluorophenyl)-2-pyridinyl]carbamoyl-methylamino]pyrrolidine-1-carboxylate;3-[5-(3,5-difluorophenyl)-2-pyridinyl]-1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)urea
CID 159649404
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-1-methylurea
CID 10275367
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10136719
methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]carbamic acid
CID 77225686
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
tert-butyl (3S)-3-[methyl-[5-(trifluoromethyl)-3-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 99906455
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
3-(5-fluoro-2-pyridinyl)-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
CID 154764943
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate (CID 20829969) is tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate is CN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)cn1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate?
The InChIKey is YYGGVZGBECMAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-21(2,3)31-20(30)28-6-5-16(12-28)27(4)19(29)26-18-11-24-17(10-25-18)13-7-14(22)9-15(23)8-13/h7-11,16H,5-6,12H2,1-4H3,(H,25,26,29).
What are the key properties of tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(3,5-difluorophenyl)pyrazin-2-yl]carbamoyl-methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 20829969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).