4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

C25H19ClF2N2O3 — CID 73295714

IUPAC4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C3(O)CCC3)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C25H19ClF2N2O3/c26-18-5-1-4-17(25(33)10-3-11-25)16(18)13-30-21-7-2-6-19(27)22(21)23(29-30)15-9-8-14(24(31)32)12-20(15)28/h1-2,4-9,12,33H,3,10-11,13H2,(H,31,32)
InChIKeyCDFNKXNAPBCTQM-UHFFFAOYSA-N
MW468.89 g/mol
LogP5.75
Rot. Bonds5

About 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295714) has the molecular formula C25H19ClF2N2O3 and a molecular weight of 468.89 g/mol. Its IUPAC name is 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID73295714
Molecular FormulaC25H19ClF2N2O3
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC Name4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C3(O)CCC3)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C25H19ClF2N2O3/c26-18-5-1-4-17(25(33)10-3-11-25)16(18)13-30-21-7-2-6-19(27)22(21)23(29-30)15-9-8-14(24(31)32)12-20(15)28/h1-2,4-9,12,33H,3,10-11,13H2,(H,31,32)
InChIKeyCDFNKXNAPBCTQM-UHFFFAOYSA-N
XLogP5.75
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.89
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (CID 73295714) is 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(Cl)cccc3C3(O)CCC3)c3cccc(F)c23)c(F)c1.
What is the InChIKey of 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is CDFNKXNAPBCTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N2O3/c26-18-5-1-4-17(25(33)10-3-11-25)16(18)13-30-21-7-2-6-19(27)22(21)23(29-30)15-9-8-14(24(31)32)12-20(15)28/h1-2,4-9,12,33H,3,10-11,13H2,(H,31,32).
What are the key properties of 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 468.89 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-chloro-6-(1-hydroxycyclobutyl)phenyl]methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).