1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

C25H22FN3O2 — CID 53324301

IUPAC1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-n3cc4ccc(Cc5ccccc5)cc4n3)c(F)c2)C1
InChIInChI=1S/C25H22FN3O2/c26-22-11-19(13-28-14-21(15-28)25(30)31)7-9-24(22)29-16-20-8-6-18(12-23(20)27-29)10-17-4-2-1-3-5-17/h1-9,11-12,16,21H,10,13-15H2,(H,30,31)
InChIKeyPTBDBLRCEHPRPZ-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.27
Rot. Bonds6

About 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53324301) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53324301
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-n3cc4ccc(Cc5ccccc5)cc4n3)c(F)c2)C1
InChIInChI=1S/C25H22FN3O2/c26-22-11-19(13-28-14-21(15-28)25(30)31)7-9-24(22)29-16-20-8-6-18(12-23(20)27-29)10-17-4-2-1-3-5-17/h1-9,11-12,16,21H,10,13-15H2,(H,30,31)
InChIKeyPTBDBLRCEHPRPZ-UHFFFAOYSA-N
XLogP4.27
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid (CID 53324301) is 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-n3cc4ccc(Cc5ccccc5)cc4n3)c(F)c2)C1.
What is the InChIKey of 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is PTBDBLRCEHPRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c26-22-11-19(13-28-14-21(15-28)25(30)31)7-9-24(22)29-16-20-8-6-18(12-23(20)27-29)10-17-4-2-1-3-5-17/h1-9,11-12,16,21H,10,13-15H2,(H,30,31).
What are the key properties of 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 415.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(6-benzylindazol-2-yl)-3-fluorophenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53324301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).