tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate

C16H22BrF2N5O3 — CID 167082122

IUPACtert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESCNc1c(C#N)c(Br)nn1[C@H]1C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22BrF2N5O3/c1-16(2,3)27-15(25)23-7-9(5-10(23)8-26-14(18)19)24-13(21-4)11(6-20)12(17)22-24/h9-10,14,21H,5,7-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyZTAUTZSNCVXLQJ-VHSXEESVSA-N
MW450.28 g/mol
LogP3.35
Rot. Bonds5

About tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 167082122) has the molecular formula C16H22BrF2N5O3 and a molecular weight of 450.28 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID167082122
Molecular FormulaC16H22BrF2N5O3
Molecular Weight450.28 g/mol
Exact Mass449.09
IUPAC Nametert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate
SMILESCNc1c(C#N)c(Br)nn1[C@H]1C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H22BrF2N5O3/c1-16(2,3)27-15(25)23-7-9(5-10(23)8-26-14(18)19)24-13(21-4)11(6-20)12(17)22-24/h9-10,14,21H,5,7-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyZTAUTZSNCVXLQJ-VHSXEESVSA-N
XLogP3.35
TPSA92.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate (CID 167082122) is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is CNc1c(C#N)c(Br)nn1[C@H]1C[C@H](COC(F)F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZTAUTZSNCVXLQJ-VHSXEESVSA-N. The full InChI is InChI=1S/C16H22BrF2N5O3/c1-16(2,3)27-15(25)23-7-9(5-10(23)8-26-14(18)19)24-13(21-4)11(6-20)12(17)22-24/h9-10,14,21H,5,7-8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 450.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-(methylamino)pyrazol-1-yl]-2-(difluoromethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167082122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).