4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid

C24H18FN3O3 — CID 90319815

IUPAC4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid
SMILESNc1cnc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C24H18FN3O3/c25-20-11-17(9-10-19(20)21-12-28-23(26)13-27-21)18-3-1-2-4-22(18)31-14-15-5-7-16(8-6-15)24(29)30/h1-13H,14H2,(H2,26,28)(H,29,30)
InChIKeyNVGIKYXRGGBXGL-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.81
Rot. Bonds6

About 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid

4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid (PubChem CID 90319815) has the molecular formula C24H18FN3O3 and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid
PubChem CID90319815
Molecular FormulaC24H18FN3O3
Molecular Weight415.42 g/mol
Exact Mass415.13
IUPAC Name4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid
SMILESNc1cnc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)O)cc3)cc2F)cn1
InChIInChI=1S/C24H18FN3O3/c25-20-11-17(9-10-19(20)21-12-28-23(26)13-27-21)18-3-1-2-4-22(18)31-14-15-5-7-16(8-6-15)24(29)30/h1-13H,14H2,(H2,26,28)(H,29,30)
InChIKeyNVGIKYXRGGBXGL-UHFFFAOYSA-N
XLogP4.81
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

5-[4-(aminomethyl)phenyl]-6-[4-(furan-3-yl)phenyl]-N-[(piperidin-4-yl)methyl]pyrazin-2-amine
CID 138320060
4-(2-{[(2R)-2-(6-Amino-3-pyridinyl)-2-hydroxyethyl]amino}ethyl)-3-(cyclohexyloxy)-4-biphenylcarboxylic acid
CID 24895263
4-(6-Amino-5-phenylmethoxy-3-pyridinyl)benzoic acid
CID 21111459
3-[[1-[5-[(3-Phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56840376
4-{[4''-(5-Aminopyrazin-2-yl)-3''-fluorobiphenyl-2-yl]oxy}benzoic acid
CID 90320154
4-[3-Amino-6-[4-[(dimethylamino)methyl]phenyl]pyrazin-2-yl]-2-[1-[2-(trifluoromethyl)phenyl]ethoxy]benzamide
CID 57386289
3-[[1-[5-[(4-Benzoylbenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 71552092
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyrazin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71582884
4-[6-Amino-5-(phenoxymethyl)-3-pyridinyl]benzoic acid
CID 162651233
4-[6-Amino-5-(4-methoxyphenyl)-3-pyridinyl]benzoic acid
CID 162676920
4-[2-[4-(Pyridin-2-ylamino)phenoxy]-3-pyridinyl]benzoic acid
CID 59374146
2-{[3-(5-Aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]methyl}benzoic acid
CID 77844183

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid (CID 90319815) is 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid is Nc1cnc(-c2ccc(-c3ccccc3OCc3ccc(C(=O)O)cc3)cc2F)cn1.
What is the InChIKey of 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid?
The InChIKey is NVGIKYXRGGBXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3/c25-20-11-17(9-10-19(20)21-12-28-23(26)13-27-21)18-3-1-2-4-22(18)31-14-15-5-7-16(8-6-15)24(29)30/h1-13H,14H2,(H2,26,28)(H,29,30).
What are the key properties of 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid?
4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid has a molecular weight of 415.42 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 90319815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).