3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

C17H21FN4O2 — CID 56701671

IUPAC3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2CCC(N)(C(=O)O)C2)n1
InChIInChI=1S/C17H21FN4O2/c1-11-7-12(2)22(20-11)15-4-3-14(18)8-13(15)9-21-6-5-17(19,10-21)16(23)24/h3-4,7-8H,5-6,9-10,19H2,1-2H3,(H,23,24)
InChIKeyAOMQLDKTTFBERK-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.62
Rot. Bonds4

About 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid

3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 56701671) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID56701671
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2CCC(N)(C(=O)O)C2)n1
InChIInChI=1S/C17H21FN4O2/c1-11-7-12(2)22(20-11)15-4-3-14(18)8-13(15)9-21-6-5-17(19,10-21)16(23)24/h3-4,7-8H,5-6,9-10,19H2,1-2H3,(H,23,24)
InChIKeyAOMQLDKTTFBERK-UHFFFAOYSA-N
XLogP1.62
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56907099
3-amino-1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 107321153
(4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 165424063
(3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 77086900
3-amino-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107324856
3-amino-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324318
(3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134712888
3-amino-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324895
3-amino-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321335
3-amino-1-[(2-hydroxy-3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107320977
2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50972250
3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324973

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid (CID 56701671) is 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is Cc1cc(C)n(-c2ccc(F)cc2CN2CCC(N)(C(=O)O)C2)n1.
What is the InChIKey of 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AOMQLDKTTFBERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-11-7-12(2)22(20-11)15-4-3-14(18)8-13(15)9-21-6-5-17(19,10-21)16(23)24/h3-4,7-8H,5-6,9-10,19H2,1-2H3,(H,23,24).
What are the key properties of 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 56701671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).