2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid

C27H25F3N4O4 — CID 166883236

IUPAC2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid
SMILESCn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(O)NCc3ccc(CC(=O)O)cc3)cc2)cn1
InChIInChI=1S/C27H25F3N4O4/c1-34-16-20(15-32-34)22-3-2-4-23(38-27(28,29)30)25(22)19-9-11-21(12-10-19)33-26(37)31-14-18-7-5-17(6-8-18)13-24(35)36/h2-12,15-16,26,31,33,37H,13-14H2,1H3,(H,35,36)
InChIKeyTVCMSJOORHQLGK-UHFFFAOYSA-N
MW526.52 g/mol
LogP4.76
Rot. Bonds10

About 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid

2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid (PubChem CID 166883236) has the molecular formula C27H25F3N4O4 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid
PubChem CID166883236
Molecular FormulaC27H25F3N4O4
Molecular Weight526.52 g/mol
Exact Mass526.18
IUPAC Name2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid
SMILESCn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(O)NCc3ccc(CC(=O)O)cc3)cc2)cn1
InChIInChI=1S/C27H25F3N4O4/c1-34-16-20(15-32-34)22-3-2-4-23(38-27(28,29)30)25(22)19-9-11-21(12-10-19)33-26(37)31-14-18-7-5-17(6-8-18)13-24(35)36/h2-12,15-16,26,31,33,37H,13-14H2,1H3,(H,35,36)
InChIKeyTVCMSJOORHQLGK-UHFFFAOYSA-N
XLogP4.76
TPSA108.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid with MolForge

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Related Compounds

3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647518
US10647665, Example 1-22b
CID 138583936
US10647665, Example 1-22a
CID 138600551
4-[1-(4-Carboxyphenyl)-4-[[4-methoxy-3-(trifluoromethyl)anilino]methyl]pyrazol-3-yl]benzoic acid
CID 164889610
1-[(3-Methoxyphenyl)methyl]-3-[4-(1-methylpyrazol-4-yl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 117077949
2-[2-[4-[[4-(2-Fluoro-5-methoxyphenyl)-2-methylphenyl]methyl]phenyl]-4-methyl-5-(1-methylpyrazol-3-yl)-3,4-dihydropyrazol-3-yl]acetic acid
CID 90176423
2-[2-[[2-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-4-[2-(1-methylpyrazol-3-yl)ethyl]phenyl]methoxy]phenyl]acetic acid
CID 117824900
3-[4-[[[4-[2-(1-Methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]propanoic acid
CID 138583907
4-[4-[[[4-[2-(1-Methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583925
4-[4-[[[3-(1-Methylpyrazol-4-yl)-4-[2-(trifluoromethoxy)phenyl]phenyl]carbamoylamino]methyl]phenyl]butanoic acid
CID 138583971
1-[[4-(1-Hydroxy-3-oxopropan-2-yl)phenyl]methyl]-3-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]phenyl]urea
CID 145420856
1-[3-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]-3-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]urea
CID 145510509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid (CID 166883236) is 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid is Cn1cc(-c2cccc(OC(F)(F)F)c2-c2ccc(NC(O)NCc3ccc(CC(=O)O)cc3)cc2)cn1.
What is the InChIKey of 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid?
The InChIKey is TVCMSJOORHQLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O4/c1-34-16-20(15-32-34)22-3-2-4-23(38-27(28,29)30)25(22)19-9-11-21(12-10-19)33-26(37)31-14-18-7-5-17(6-8-18)13-24(35)36/h2-12,15-16,26,31,33,37H,13-14H2,1H3,(H,35,36).
What are the key properties of 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid?
2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid has a molecular weight of 526.52 g/mol, XLogP of 4.76, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[hydroxy-[4-[2-(1-methylpyrazol-4-yl)-6-(trifluoromethoxy)phenyl]anilino]methyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 166883236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).