tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

C22H34BrN5O5 — CID 162381730

IUPACtert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCCN(C(=O)OC(C)(C)C)c1c(C#N)c(Br)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34BrN5O5/c1-9-26(19(29)32-21(2,3)4)18-16(11-24)17(23)25-28(18)14-10-15(13-31-8)27(12-14)20(30)33-22(5,6)7/h14-15H,9-10,12-13H2,1-8H3/t14-,15+/m0/s1
InChIKeyIBAHMENXMJGCGD-LSDHHAIUSA-N
MW528.45 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 162381730) has the molecular formula C22H34BrN5O5 and a molecular weight of 528.45 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID162381730
Molecular FormulaC22H34BrN5O5
Molecular Weight528.45 g/mol
Exact Mass527.17
IUPAC Nametert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCCN(C(=O)OC(C)(C)C)c1c(C#N)c(Br)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34BrN5O5/c1-9-26(19(29)32-21(2,3)4)18-16(11-24)17(23)25-28(18)14-10-15(13-31-8)27(12-14)20(30)33-22(5,6)7/h14-15H,9-10,12-13H2,1-8H3/t14-,15+/m0/s1
InChIKeyIBAHMENXMJGCGD-LSDHHAIUSA-N
XLogP4.48
TPSA109.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate (CID 162381730) is tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is CCN(C(=O)OC(C)(C)C)c1c(C#N)c(Br)nn1[C@H]1C[C@H](COC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is IBAHMENXMJGCGD-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H34BrN5O5/c1-9-26(19(29)32-21(2,3)4)18-16(11-24)17(23)25-28(18)14-10-15(13-31-8)27(12-14)20(30)33-22(5,6)7/h14-15H,9-10,12-13H2,1-8H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 528.45 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-[3-bromo-4-cyano-5-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 162381730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).