2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid

C25H23F2N3O3 — CID 135150662

IUPAC2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCc1ccc(C2(C(=O)Nc3cc(F)c(-c4cnn(C5CCC5)c4)c(C(=O)O)c3)CC2)c(F)c1
InChIInChI=1S/C25H23F2N3O3/c1-14-5-6-19(20(26)9-14)25(7-8-25)24(33)29-16-10-18(23(31)32)22(21(27)11-16)15-12-28-30(13-15)17-3-2-4-17/h5-6,9-13,17H,2-4,7-8H2,1H3,(H,29,33)(H,31,32)
InChIKeySLZUUKYITSTWIN-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.23
Rot. Bonds6

About 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid

2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150662) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150662
Molecular FormulaC25H23F2N3O3
Molecular Weight451.47 g/mol
Exact Mass451.17
IUPAC Name2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid
SMILESCc1ccc(C2(C(=O)Nc3cc(F)c(-c4cnn(C5CCC5)c4)c(C(=O)O)c3)CC2)c(F)c1
InChIInChI=1S/C25H23F2N3O3/c1-14-5-6-19(20(26)9-14)25(7-8-25)24(33)29-16-10-18(23(31)32)22(21(27)11-16)15-12-28-30(13-15)17-3-2-4-17/h5-6,9-13,17H,2-4,7-8H2,1H3,(H,29,33)(H,31,32)
InChIKeySLZUUKYITSTWIN-UHFFFAOYSA-N
XLogP5.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid (CID 135150662) is 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid is Cc1ccc(C2(C(=O)Nc3cc(F)c(-c4cnn(C5CCC5)c4)c(C(=O)O)c3)CC2)c(F)c1.
What is the InChIKey of 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is SLZUUKYITSTWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c1-14-5-6-19(20(26)9-14)25(7-8-25)24(33)29-16-10-18(23(31)32)22(21(27)11-16)15-12-28-30(13-15)17-3-2-4-17/h5-6,9-13,17H,2-4,7-8H2,1H3,(H,29,33)(H,31,32).
What are the key properties of 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid?
2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 451.47 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclobutylpyrazol-4-yl)-3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).