3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid

C26H18F5N3O3 — CID 150369865

IUPAC3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid
SMILESCn1ncc2ccc(-c3c(F)cc(NC(=O)C4(c5ccc(C(F)(F)F)cc5F)CC4)cc3C(=O)O)cc21
InChIInChI=1S/C26H18F5N3O3/c1-34-21-8-13(2-3-14(21)12-32-34)22-17(23(35)36)10-16(11-20(22)28)33-24(37)25(6-7-25)18-5-4-15(9-19(18)27)26(29,30)31/h2-5,8-12H,6-7H2,1H3,(H,33,37)(H,35,36)
InChIKeyGXMUKFRLVXZUJI-UHFFFAOYSA-N
MW515.44 g/mol
LogP5.91
Rot. Bonds5

About 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid

3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid (PubChem CID 150369865) has the molecular formula C26H18F5N3O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid
PubChem CID150369865
Molecular FormulaC26H18F5N3O3
Molecular Weight515.44 g/mol
Exact Mass515.13
IUPAC Name3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid
SMILESCn1ncc2ccc(-c3c(F)cc(NC(=O)C4(c5ccc(C(F)(F)F)cc5F)CC4)cc3C(=O)O)cc21
InChIInChI=1S/C26H18F5N3O3/c1-34-21-8-13(2-3-14(21)12-32-34)22-17(23(35)36)10-16(11-20(22)28)33-24(37)25(6-7-25)18-5-4-15(9-19(18)27)26(29,30)31/h2-5,8-12H,6-7H2,1H3,(H,33,37)(H,35,36)
InChIKeyGXMUKFRLVXZUJI-UHFFFAOYSA-N
XLogP5.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 55.91
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-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid?
The IUPAC name of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid (CID 150369865) is 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid.
What is the SMILES notation for 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid?
The canonical SMILES for 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid is Cn1ncc2ccc(-c3c(F)cc(NC(=O)C4(c5ccc(C(F)(F)F)cc5F)CC4)cc3C(=O)O)cc21.
What is the InChIKey of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid?
The InChIKey is GXMUKFRLVXZUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F5N3O3/c1-34-21-8-13(2-3-14(21)12-32-34)22-17(23(35)36)10-16(11-20(22)28)33-24(37)25(6-7-25)18-5-4-15(9-19(18)27)26(29,30)31/h2-5,8-12H,6-7H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid?
3-fluoro-5-[[1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid has a molecular weight of 515.44 g/mol, XLogP of 5.91, 5 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-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]-2-(1-methylindazol-6-yl)benzoic acid is sourced from PubChem (CID 150369865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).