2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

C25H23F4N3O3 — CID 135150683

IUPAC2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCC(C)(C)n1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H23F4N3O3/c1-23(2,3)32-13-14(12-30-32)17-6-5-16(11-18(17)21(33)34)31-22(35)24(8-9-24)19-7-4-15(10-20(19)26)25(27,28)29/h4-7,10-13H,8-9H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyYUHZGIZLRDBNGP-UHFFFAOYSA-N
MW489.47 g/mol
LogP5.83
Rot. Bonds5

About 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid

2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (PubChem CID 135150683) has the molecular formula C25H23F4N3O3 and a molecular weight of 489.47 g/mol. Its IUPAC name is 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
PubChem CID135150683
Molecular FormulaC25H23F4N3O3
Molecular Weight489.47 g/mol
Exact Mass489.17
IUPAC Name2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid
SMILESCC(C)(C)n1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1
InChIInChI=1S/C25H23F4N3O3/c1-23(2,3)32-13-14(12-30-32)17-6-5-16(11-18(17)21(33)34)31-22(35)24(8-9-24)19-7-4-15(10-20(19)26)25(27,28)29/h4-7,10-13H,8-9H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyYUHZGIZLRDBNGP-UHFFFAOYSA-N
XLogP5.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid (CID 135150683) is 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is CC(C)(C)n1cc(-c2ccc(NC(=O)C3(c4ccc(C(F)(F)F)cc4F)CC3)cc2C(=O)O)cn1.
What is the InChIKey of 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
The InChIKey is YUHZGIZLRDBNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O3/c1-23(2,3)32-13-14(12-30-32)17-6-5-16(11-18(17)21(33)34)31-22(35)24(8-9-24)19-7-4-15(10-20(19)26)25(27,28)29/h4-7,10-13H,8-9H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid?
2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid has a molecular weight of 489.47 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylpyrazol-4-yl)-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 135150683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).