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

C24H23F2N3O3 — CID 135150695

IUPAC3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid
SMILESCc1ccc(C2(C(=O)Nc3cc(F)c(-c4cnn(C(C)C)c4)c(C(=O)O)c3)CC2)c(F)c1
InChIInChI=1S/C24H23F2N3O3/c1-13(2)29-12-15(11-27-29)21-17(22(30)31)9-16(10-20(21)26)28-23(32)24(6-7-24)18-5-4-14(3)8-19(18)25/h4-5,8-13H,6-7H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyABBDQACFIYCXKK-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.09
Rot. Bonds6

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

3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid (PubChem CID 135150695) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid
PubChem CID135150695
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid
SMILESCc1ccc(C2(C(=O)Nc3cc(F)c(-c4cnn(C(C)C)c4)c(C(=O)O)c3)CC2)c(F)c1
InChIInChI=1S/C24H23F2N3O3/c1-13(2)29-12-15(11-27-29)21-17(22(30)31)9-16(10-20(21)26)28-23(32)24(6-7-24)18-5-4-14(3)8-19(18)25/h4-5,8-13H,6-7H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyABBDQACFIYCXKK-UHFFFAOYSA-N
XLogP5.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid?
The IUPAC name of 3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid (CID 135150695) is 3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid is Cc1ccc(C2(C(=O)Nc3cc(F)c(-c4cnn(C(C)C)c4)c(C(=O)O)c3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid?
The InChIKey is ABBDQACFIYCXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-13(2)29-12-15(11-27-29)21-17(22(30)31)9-16(10-20(21)26)28-23(32)24(6-7-24)18-5-4-14(3)8-19(18)25/h4-5,8-13H,6-7H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid?
3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid has a molecular weight of 439.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[1-(2-fluoro-4-methylphenyl)cyclopropanecarbonyl]amino]-2-(1-propan-2-ylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 135150695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).