3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid

C22H24FN5O3 — CID 134584031

IUPAC3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc3cnn(C)c3c2)CC1
InChIInChI=1S/C22H24FN5O3/c1-25-7-9-27(10-8-25)22(31)28(14-17-4-3-15(21(29)30)11-19(17)23)18-6-5-16-13-24-26(2)20(16)12-18/h3-6,11-13H,7-10,14H2,1-2H3,(H,29,30)
InChIKeyZDQJOJNXPMKSPY-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.78
Rot. Bonds4

About 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid

3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid (PubChem CID 134584031) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid
PubChem CID134584031
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid
SMILESCN1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc3cnn(C)c3c2)CC1
InChIInChI=1S/C22H24FN5O3/c1-25-7-9-27(10-8-25)22(31)28(14-17-4-3-15(21(29)30)11-19(17)23)18-6-5-16-13-24-26(2)20(16)12-18/h3-6,11-13H,7-10,14H2,1-2H3,(H,29,30)
InChIKeyZDQJOJNXPMKSPY-UHFFFAOYSA-N
XLogP2.78
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid (CID 134584031) is 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid is CN1CCN(C(=O)N(Cc2ccc(C(=O)O)cc2F)c2ccc3cnn(C)c3c2)CC1.
What is the InChIKey of 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
The InChIKey is ZDQJOJNXPMKSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-25-7-9-27(10-8-25)22(31)28(14-17-4-3-15(21(29)30)11-19(17)23)18-6-5-16-13-24-26(2)20(16)12-18/h3-6,11-13H,7-10,14H2,1-2H3,(H,29,30).
What are the key properties of 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid?
3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid has a molecular weight of 425.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1-methylindazol-6-yl)-(4-methylpiperazine-1-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 134584031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).