4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid

C25H16ClF4N3O3 — CID 73294752

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(NC4CC4)ccc23)c(F)c1
InChIInChI=1S/C25H16ClF4N3O3/c26-18-3-1-2-17(25(28,29)30)21(18)23(34)33-20-11-14(31-13-5-6-13)7-9-16(20)22(32-33)15-8-4-12(24(35)36)10-19(15)27/h1-4,7-11,13,31H,5-6H2,(H,35,36)
InChIKeyJJRGEGKNUNIBHX-UHFFFAOYSA-N
MW517.87 g/mol
LogP6.48
Rot. Bonds5

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73294752) has the molecular formula C25H16ClF4N3O3 and a molecular weight of 517.87 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73294752
Molecular FormulaC25H16ClF4N3O3
Molecular Weight517.87 g/mol
Exact Mass517.08
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(NC4CC4)ccc23)c(F)c1
InChIInChI=1S/C25H16ClF4N3O3/c26-18-3-1-2-17(25(28,29)30)21(18)23(34)33-20-11-14(31-13-5-6-13)7-9-16(20)22(32-33)15-8-4-12(24(35)36)10-19(15)27/h1-4,7-11,13,31H,5-6H2,(H,35,36)
InChIKeyJJRGEGKNUNIBHX-UHFFFAOYSA-N
XLogP6.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.87
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid (CID 73294752) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(NC4CC4)ccc23)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is JJRGEGKNUNIBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4N3O3/c26-18-3-1-2-17(25(28,29)30)21(18)23(34)33-20-11-14(31-13-5-6-13)7-9-16(20)22(32-33)15-8-4-12(24(35)36)10-19(15)27/h1-4,7-11,13,31H,5-6H2,(H,35,36).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 517.87 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropylamino)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73294752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).