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

C25H16ClF4N3O4 — CID 73336097

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(NC4COC4)ccc23)c(F)c1
InChIInChI=1S/C25H16ClF4N3O4/c26-18-3-1-2-17(25(28,29)30)21(18)23(34)33-20-9-13(31-14-10-37-11-14)5-7-16(20)22(32-33)15-6-4-12(24(35)36)8-19(15)27/h1-9,14,31H,10-11H2,(H,35,36)
InChIKeyARZXKYMGJALLBA-UHFFFAOYSA-N
MW533.87 g/mol
LogP5.71
Rot. Bonds5

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73336097) has the molecular formula C25H16ClF4N3O4 and a molecular weight of 533.87 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73336097
Molecular FormulaC25H16ClF4N3O4
Molecular Weight533.87 g/mol
Exact Mass533.08
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(NC4COC4)ccc23)c(F)c1
InChIInChI=1S/C25H16ClF4N3O4/c26-18-3-1-2-17(25(28,29)30)21(18)23(34)33-20-9-13(31-14-10-37-11-14)5-7-16(20)22(32-33)15-6-4-12(24(35)36)8-19(15)27/h1-9,14,31H,10-11H2,(H,35,36)
InChIKeyARZXKYMGJALLBA-UHFFFAOYSA-N
XLogP5.71
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.87
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid (CID 73336097) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(NC4COC4)ccc23)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is ARZXKYMGJALLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4N3O4/c26-18-3-1-2-17(25(28,29)30)21(18)23(34)33-20-9-13(31-14-10-37-11-14)5-7-16(20)22(32-33)15-6-4-12(24(35)36)8-19(15)27/h1-9,14,31H,10-11H2,(H,35,36).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 533.87 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(oxetan-3-ylamino)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73336097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).