4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid

C22H16FN3O3 — CID 22479990

IUPAC4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C22H16FN3O3/c23-17-8-5-14(6-9-17)20-18-11-16(7-10-19(18)25-26-20)21(27)24-12-13-1-3-15(4-2-13)22(28)29/h1-11H,12H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyCDSLNDZIFMYMSJ-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.00
Rot. Bonds5

About 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid

4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 22479990) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid
PubChem CID22479990
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)cc1
InChIInChI=1S/C22H16FN3O3/c23-17-8-5-14(6-9-17)20-18-11-16(7-10-19(18)25-26-20)21(27)24-12-13-1-3-15(4-2-13)22(28)29/h1-11H,12H2,(H,24,27)(H,25,26)(H,28,29)
InChIKeyCDSLNDZIFMYMSJ-UHFFFAOYSA-N
XLogP4.00
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid (CID 22479990) is 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)cc1.
What is the InChIKey of 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is CDSLNDZIFMYMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3/c23-17-8-5-14(6-9-17)20-18-11-16(7-10-19(18)25-26-20)21(27)24-12-13-1-3-15(4-2-13)22(28)29/h1-11H,12H2,(H,24,27)(H,25,26)(H,28,29).
What are the key properties of 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid?
4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 389.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-fluorophenyl)-1H-indazole-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 22479990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).