methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate

C26H23F4N3O3 — CID 166919347

IUPACmethyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3cc(C(F)(F)F)ccc3F)CC2)ccc1-c1cnn(C2CCC2)c1
InChIInChI=1S/C26H23F4N3O3/c1-36-23(34)20-12-17(6-7-19(20)15-13-31-33(14-15)18-3-2-4-18)32-24(35)25(9-10-25)21-11-16(26(28,29)30)5-8-22(21)27/h5-8,11-14,18H,2-4,9-10H2,1H3,(H,32,35)
InChIKeyLPOYCOHZEUJKSV-UHFFFAOYSA-N
MW501.48 g/mol
LogP5.89
Rot. Bonds6

About methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate

methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 166919347) has the molecular formula C26H23F4N3O3 and a molecular weight of 501.48 g/mol. Its IUPAC name is methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID166919347
Molecular FormulaC26H23F4N3O3
Molecular Weight501.48 g/mol
Exact Mass501.17
IUPAC Namemethyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)C2(c3cc(C(F)(F)F)ccc3F)CC2)ccc1-c1cnn(C2CCC2)c1
InChIInChI=1S/C26H23F4N3O3/c1-36-23(34)20-12-17(6-7-19(20)15-13-31-33(14-15)18-3-2-4-18)32-24(35)25(9-10-25)21-11-16(26(28,29)30)5-8-22(21)27/h5-8,11-14,18H,2-4,9-10H2,1H3,(H,32,35)
InChIKeyLPOYCOHZEUJKSV-UHFFFAOYSA-N
XLogP5.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.48
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate with MolForge

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Related Compounds

potassium 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 171476178
methyl 2-[1-(1-cyclopropylethyl)pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175770
2-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150999
methyl 2-(1-ethylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoate
CID 135175717
methyl 5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]-2-(1-propylpyrazol-4-yl)benzoate
CID 135176320
2-(1-cyclobutylpyrazol-4-yl)-5-(trifluoromethyl)phenol
CID 172907045
methyl 5-amino-2-(1-cyclopropylpyrazol-4-yl)benzoate
CID 162426999
methyl 5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]benzoate
CID 167343171
2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-5-[[1-[2-fluoro-4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]benzoic acid
CID 135150679
N-[4-(4-ethylpyrazol-1-yl)-3-(2H-tetrazol-5-yl)phenyl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 135151013
methyl 4-(1-cyclopropylpyrazol-4-yl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 147197089
1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(piperidine-1-carbonyl)-3-(2H-tetrazol-5-yl)phenyl]cyclopropane-1-carboxamide
CID 138679694

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate (CID 166919347) is methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)C2(c3cc(C(F)(F)F)ccc3F)CC2)ccc1-c1cnn(C2CCC2)c1.
What is the InChIKey of methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is LPOYCOHZEUJKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O3/c1-36-23(34)20-12-17(6-7-19(20)15-13-31-33(14-15)18-3-2-4-18)32-24(35)25(9-10-25)21-11-16(26(28,29)30)5-8-22(21)27/h5-8,11-14,18H,2-4,9-10H2,1H3,(H,32,35).
What are the key properties of methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate?
methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 501.48 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-cyclobutylpyrazol-4-yl)-5-[[1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 166919347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).