4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid

C19H18FIN4O2 — CID 156501305

IUPAC4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(-c3cc4c(I)[nH]nc4cc3F)cc2)CC1
InChIInChI=1S/C19H18FIN4O2/c20-16-10-17-15(18(21)23-22-17)9-14(16)13-3-1-12(2-4-13)11-24-5-7-25(8-6-24)19(26)27/h1-4,9-10H,5-8,11H2,(H,22,23)(H,26,27)
InChIKeyHBGOCQHGWDJCKO-UHFFFAOYSA-N
MW480.28 g/mol
LogP3.77
Rot. Bonds3

About 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 156501305) has the molecular formula C19H18FIN4O2 and a molecular weight of 480.28 g/mol. Its IUPAC name is 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID156501305
Molecular FormulaC19H18FIN4O2
Molecular Weight480.28 g/mol
Exact Mass480.05
IUPAC Name4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccc(-c3cc4c(I)[nH]nc4cc3F)cc2)CC1
InChIInChI=1S/C19H18FIN4O2/c20-16-10-17-15(18(21)23-22-17)9-14(16)13-3-1-12(2-4-13)11-24-5-7-25(8-6-24)19(26)27/h1-4,9-10H,5-8,11H2,(H,22,23)(H,26,27)
InChIKeyHBGOCQHGWDJCKO-UHFFFAOYSA-N
XLogP3.77
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.28
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-(3-iodo-6-methyl-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylate
CID 156792740
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515188
4-[[4-[(4-fluorophenyl)methoxymethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 67327205
4-[(3-bromo-4-fluorophenyl)methyl]piperazine-1-carboxylic acid
CID 142781841
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 175073157
4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid
CID 154031948
1-[4-[[4-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl]piperazin-1-yl]ethanone
CID 141403762
4-[[4-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxy]ethyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 70944790
6-(4-benzylpiperazine-1-carbonyl)-4-(4-fluorophenyl)-1H-pyrimidin-2-one
CID 110332244
[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19515045

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid (CID 156501305) is 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccc(-c3cc4c(I)[nH]nc4cc3F)cc2)CC1.
What is the InChIKey of 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is HBGOCQHGWDJCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FIN4O2/c20-16-10-17-15(18(21)23-22-17)9-14(16)13-3-1-12(2-4-13)11-24-5-7-25(8-6-24)19(26)27/h1-4,9-10H,5-8,11H2,(H,22,23)(H,26,27).
What are the key properties of 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 480.28 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-fluoro-3-iodo-2H-indazol-5-yl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 156501305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).