5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid

C24H21ClFN3O3 — CID 135150666

IUPAC5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3cc(Cl)ccc3F)CC2)ccc1-c1cnn(C2CCC2)c1
InChIInChI=1S/C24H21ClFN3O3/c25-15-4-7-21(26)20(10-15)24(8-9-24)23(32)28-16-5-6-18(19(11-16)22(30)31)14-12-27-29(13-14)17-2-1-3-17/h4-7,10-13,17H,1-3,8-9H2,(H,28,32)(H,30,31)
InChIKeyVGGFHQDZGAKXHX-UHFFFAOYSA-N
MW453.90 g/mol
LogP5.44
Rot. Bonds6

About 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid

5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid (PubChem CID 135150666) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid
PubChem CID135150666
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC Name5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C2(c3cc(Cl)ccc3F)CC2)ccc1-c1cnn(C2CCC2)c1
InChIInChI=1S/C24H21ClFN3O3/c25-15-4-7-21(26)20(10-15)24(8-9-24)23(32)28-16-5-6-18(19(11-16)22(30)31)14-12-27-29(13-14)17-2-1-3-17/h4-7,10-13,17H,1-3,8-9H2,(H,28,32)(H,30,31)
InChIKeyVGGFHQDZGAKXHX-UHFFFAOYSA-N
XLogP5.44
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid?
The IUPAC name of 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid (CID 135150666) is 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid is O=C(O)c1cc(NC(=O)C2(c3cc(Cl)ccc3F)CC2)ccc1-c1cnn(C2CCC2)c1.
What is the InChIKey of 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid?
The InChIKey is VGGFHQDZGAKXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c25-15-4-7-21(26)20(10-15)24(8-9-24)23(32)28-16-5-6-18(19(11-16)22(30)31)14-12-27-29(13-14)17-2-1-3-17/h4-7,10-13,17H,1-3,8-9H2,(H,28,32)(H,30,31).
What are the key properties of 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid?
5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid has a molecular weight of 453.90 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(5-chloro-2-fluorophenyl)cyclopropanecarbonyl]amino]-2-(1-cyclobutylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 135150666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).