(2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid

C22H23BrN4O3 — CID 174223641

IUPAC(2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCn1ncc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(Br)cc4)CN3C(=O)O)ccc21
InChIInChI=1S/C22H23BrN4O3/c1-26-19-7-4-15(9-17(19)12-25-26)11-24-21(28)20-10-16(13-27(20)22(29)30)8-14-2-5-18(23)6-3-14/h2-7,9,12,16,20H,8,10-11,13H2,1H3,(H,24,28)(H,29,30)/t16-,20+/m1/s1
InChIKeyZWSGOQBRUHHDIZ-UZLBHIALSA-N
MW471.36 g/mol
LogP3.56
Rot. Bonds5

About (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid

(2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 174223641) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID174223641
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Name(2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCn1ncc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(Br)cc4)CN3C(=O)O)ccc21
InChIInChI=1S/C22H23BrN4O3/c1-26-19-7-4-15(9-17(19)12-25-26)11-24-21(28)20-10-16(13-27(20)22(29)30)8-14-2-5-18(23)6-3-14/h2-7,9,12,16,20H,8,10-11,13H2,1H3,(H,24,28)(H,29,30)/t16-,20+/m1/s1
InChIKeyZWSGOQBRUHHDIZ-UZLBHIALSA-N
XLogP3.56
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 174223641) is (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid is Cn1ncc2cc(CNC(=O)[C@@H]3C[C@@H](Cc4ccc(Br)cc4)CN3C(=O)O)ccc21.
What is the InChIKey of (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ZWSGOQBRUHHDIZ-UZLBHIALSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-26-19-7-4-15(9-17(19)12-25-26)11-24-21(28)20-10-16(13-27(20)22(29)30)8-14-2-5-18(23)6-3-14/h2-7,9,12,16,20H,8,10-11,13H2,1H3,(H,24,28)(H,29,30)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid?
(2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 471.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-bromophenyl)methyl]-2-[(1-methylindazol-5-yl)methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174223641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).