4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

C26H17ClF5N3O4 — CID 72943688

IUPAC4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCC4)cc(F)c23)cc1O
InChIInChI=1S/C26H17ClF5N3O4/c27-17-4-1-3-16(26(30,31)32)15(17)11-35-20-8-12(24(37)34-5-2-6-34)7-19(29)22(20)23(33-35)13-10-21(36)14(25(38)39)9-18(13)28/h1,3-4,7-10,36H,2,5-6,11H2,(H,38,39)
InChIKeyUKVVZLDCTZVQIU-UHFFFAOYSA-N
MW565.88 g/mol
LogP5.95
Rot. Bonds5

About 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid

4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (PubChem CID 72943688) has the molecular formula C26H17ClF5N3O4 and a molecular weight of 565.88 g/mol. Its IUPAC name is 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
PubChem CID72943688
Molecular FormulaC26H17ClF5N3O4
Molecular Weight565.88 g/mol
Exact Mass565.08
IUPAC Name4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCC4)cc(F)c23)cc1O
InChIInChI=1S/C26H17ClF5N3O4/c27-17-4-1-3-16(26(30,31)32)15(17)11-35-20-8-12(24(37)34-5-2-6-34)7-19(29)22(20)23(33-35)13-10-21(36)14(25(38)39)9-18(13)28/h1,3-4,7-10,36H,2,5-6,11H2,(H,38,39)
InChIKeyUKVVZLDCTZVQIU-UHFFFAOYSA-N
XLogP5.95
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.88
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid (CID 72943688) is 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is O=C(O)c1cc(F)c(-c2nn(Cc3c(Cl)cccc3C(F)(F)F)c3cc(C(=O)N4CCC4)cc(F)c23)cc1O.
What is the InChIKey of 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
The InChIKey is UKVVZLDCTZVQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClF5N3O4/c27-17-4-1-3-16(26(30,31)32)15(17)11-35-20-8-12(24(37)34-5-2-6-34)7-19(29)22(20)23(33-35)13-10-21(36)14(25(38)39)9-18(13)28/h1,3-4,7-10,36H,2,5-6,11H2,(H,38,39).
What are the key properties of 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid?
4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid has a molecular weight of 565.88 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(azetidine-1-carbonyl)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-4-fluoroindazol-3-yl]-5-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 72943688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).