tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate

C26H31BrN4O3 — CID 166139726

IUPACtert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCn1ncc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(Br)cc4)CN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C26H31BrN4O3/c1-26(2,3)34-25(33)31-16-19(11-17-5-8-21(27)9-6-17)13-23(31)24(32)28-14-18-7-10-22-20(12-18)15-29-30(22)4/h5-10,12,15,19,23H,11,13-14,16H2,1-4H3,(H,28,32)/t19-,23+/m1/s1
InChIKeyJPXXKJJLXLNGFT-XXBNENTESA-N
MW527.46 g/mol
LogP4.82
Rot. Bonds5

About tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166139726) has the molecular formula C26H31BrN4O3 and a molecular weight of 527.46 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID166139726
Molecular FormulaC26H31BrN4O3
Molecular Weight527.46 g/mol
Exact Mass526.16
IUPAC Nametert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCn1ncc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(Br)cc4)CN3C(=O)OC(C)(C)C)ccc21
InChIInChI=1S/C26H31BrN4O3/c1-26(2,3)34-25(33)31-16-19(11-17-5-8-21(27)9-6-17)13-23(31)24(32)28-14-18-7-10-22-20(12-18)15-29-30(22)4/h5-10,12,15,19,23H,11,13-14,16H2,1-4H3,(H,28,32)/t19-,23+/m1/s1
InChIKeyJPXXKJJLXLNGFT-XXBNENTESA-N
XLogP4.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]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 (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 166139726) is tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is Cn1ncc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(Br)cc4)CN3C(=O)OC(C)(C)C)ccc21.
What is the InChIKey of tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JPXXKJJLXLNGFT-XXBNENTESA-N. The full InChI is InChI=1S/C26H31BrN4O3/c1-26(2,3)34-25(33)31-16-19(11-17-5-8-21(27)9-6-17)13-23(31)24(32)28-14-18-7-10-22-20(12-18)15-29-30(22)4/h5-10,12,15,19,23H,11,13-14,16H2,1-4H3,(H,28,32)/t19-,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 527.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166139726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).