2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid

C26H21F2N3O5 — CID 90298492

IUPAC2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(Oc3ccccc3C(=O)O)c(F)c2)cnn1C)c1ccccc1
InChIInChI=1S/C26H21F2N3O5/c1-15(16-8-4-3-5-9-16)35-26(34)30-24-19(14-29-31(24)2)17-12-20(27)23(21(28)13-17)36-22-11-7-6-10-18(22)25(32)33/h3-15H,1-2H3,(H,30,34)(H,32,33)/t15-/m1/s1
InChIKeySEVWIPGVPMVXAA-OAHLLOKOSA-N
MW493.47 g/mol
LogP6.17
Rot. Bonds7

About 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid

2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid (PubChem CID 90298492) has the molecular formula C26H21F2N3O5 and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid
PubChem CID90298492
Molecular FormulaC26H21F2N3O5
Molecular Weight493.47 g/mol
Exact Mass493.14
IUPAC Name2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid
SMILESC[C@@H](OC(=O)Nc1c(-c2cc(F)c(Oc3ccccc3C(=O)O)c(F)c2)cnn1C)c1ccccc1
InChIInChI=1S/C26H21F2N3O5/c1-15(16-8-4-3-5-9-16)35-26(34)30-24-19(14-29-31(24)2)17-12-20(27)23(21(28)13-17)36-22-11-7-6-10-18(22)25(32)33/h3-15H,1-2H3,(H,30,34)(H,32,33)/t15-/m1/s1
InChIKeySEVWIPGVPMVXAA-OAHLLOKOSA-N
XLogP6.17
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenoxy]benzoic acid
CID 90298465
4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid
CID 123185550
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
CID 88996352
methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
1-(2-fluorophenyl)ethyl N-[1-methyl-4-(4-phenylphenyl)pyrazol-5-yl]carbamate
CID 141384399
ethyl 2-chloro-5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]benzoate
CID 70856237
1-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298262
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
2-[2-fluoro-5-methoxy-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 123416018
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid?
The IUPAC name of 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid (CID 90298492) is 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid is C[C@@H](OC(=O)Nc1c(-c2cc(F)c(Oc3ccccc3C(=O)O)c(F)c2)cnn1C)c1ccccc1.
What is the InChIKey of 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid?
The InChIKey is SEVWIPGVPMVXAA-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H21F2N3O5/c1-15(16-8-4-3-5-9-16)35-26(34)30-24-19(14-29-31(24)2)17-12-20(27)23(21(28)13-17)36-22-11-7-6-10-18(22)25(32)33/h3-15H,1-2H3,(H,30,34)(H,32,33)/t15-/m1/s1.
What are the key properties of 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid?
2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid has a molecular weight of 493.47 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid is sourced from PubChem (CID 90298492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).