tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

C20H29BrFN5O4 — CID 175411107

IUPACtert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1c(C#N)c(Br)nn1C1CC(CF)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29BrFN5O4/c1-19(2,3)30-17(28)25(7)16-14(10-23)15(21)24-27(16)13-8-12(9-22)26(11-13)18(29)31-20(4,5)6/h12-13H,8-9,11H2,1-7H3
InChIKeyURNDSXBWSFTADU-UHFFFAOYSA-N
MW502.39 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate

tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 175411107) has the molecular formula C20H29BrFN5O4 and a molecular weight of 502.39 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID175411107
Molecular FormulaC20H29BrFN5O4
Molecular Weight502.39 g/mol
Exact Mass501.14
IUPAC Nametert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)c1c(C#N)c(Br)nn1C1CC(CF)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29BrFN5O4/c1-19(2,3)30-17(28)25(7)16-14(10-23)15(21)24-27(16)13-8-12(9-22)26(11-13)18(29)31-20(4,5)6/h12-13H,8-9,11H2,1-7H3
InChIKeyURNDSXBWSFTADU-UHFFFAOYSA-N
XLogP4.41
TPSA100.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate (CID 175411107) is tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is CN(C(=O)OC(C)(C)C)c1c(C#N)c(Br)nn1C1CC(CF)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is URNDSXBWSFTADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrFN5O4/c1-19(2,3)30-17(28)25(7)16-14(10-23)15(21)24-27(16)13-8-12(9-22)26(11-13)18(29)31-20(4,5)6/h12-13H,8-9,11H2,1-7H3.
What are the key properties of tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 502.39 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-4-cyano-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175411107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).