2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

C15H16F2N4O2 — CID 166300182

IUPAC2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(Cc2cn(Cc3ccc(F)cc3F)nn2)CCCN1
InChIInChI=1S/C15H16F2N4O2/c16-11-3-2-10(13(17)6-11)8-21-9-12(19-20-21)7-15(14(22)23)4-1-5-18-15/h2-3,6,9,18H,1,4-5,7-8H2,(H,22,23)
InChIKeyFAJXVPYQHRWCBM-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.35
Rot. Bonds5

About 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 166300182) has the molecular formula C15H16F2N4O2 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID166300182
Molecular FormulaC15H16F2N4O2
Molecular Weight322.31 g/mol
Exact Mass322.12
IUPAC Name2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1(Cc2cn(Cc3ccc(F)cc3F)nn2)CCCN1
InChIInChI=1S/C15H16F2N4O2/c16-11-3-2-10(13(17)6-11)8-21-9-12(19-20-21)7-15(14(22)23)4-1-5-18-15/h2-3,6,9,18H,1,4-5,7-8H2,(H,22,23)
InChIKeyFAJXVPYQHRWCBM-UHFFFAOYSA-N
XLogP1.35
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761830
2-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 53398196
2-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398104
(2R)-2-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761825
N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193617
2-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398103
2-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398141
1-[(2,4-difluorophenyl)methyl]-4-ethyltriazole;methyl 3-methyl-5-methylidene-4-oxooxane-3-carboxylate
CID 178053062
2-amino-N-[[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methyl]acetamide
CID 114778543
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761
(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 7145473

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (CID 166300182) is 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1(Cc2cn(Cc3ccc(F)cc3F)nn2)CCCN1.
What is the InChIKey of 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FAJXVPYQHRWCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N4O2/c16-11-3-2-10(13(17)6-11)8-21-9-12(19-20-21)7-15(14(22)23)4-1-5-18-15/h2-3,6,9,18H,1,4-5,7-8H2,(H,22,23).
What are the key properties of 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 166300182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).