3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

C26H28FN5OS — CID 166552364

IUPAC3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCCN(CCSC)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C26H28FN5OS/c1-3-16-13-18(33)6-7-19(16)20-8-9-21-24(23(20)27)30-31-25(21)26-28-14-22(29-26)17-5-4-10-32(15-17)11-12-34-2/h5-9,13-14,33H,3-4,10-12,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHDFVDFSIIYBFBU-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.48
Rot. Bonds7

About 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (PubChem CID 166552364) has the molecular formula C26H28FN5OS and a molecular weight of 477.61 g/mol. Its IUPAC name is 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.

Molecular Properties

Compound Name3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
PubChem CID166552364
Molecular FormulaC26H28FN5OS
Molecular Weight477.61 g/mol
Exact Mass477.20
IUPAC Name3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCCN(CCSC)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C26H28FN5OS/c1-3-16-13-18(33)6-7-19(16)20-8-9-21-24(23(20)27)30-31-25(21)26-28-14-22(29-26)17-5-4-10-32(15-17)11-12-34-2/h5-9,13-14,33H,3-4,10-12,15H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyHDFVDFSIIYBFBU-UHFFFAOYSA-N
XLogP5.48
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (CID 166552364) is 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.
What is the SMILES notation for 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The canonical SMILES for 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCCN(CCSC)C4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The InChIKey is HDFVDFSIIYBFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5OS/c1-3-16-13-18(33)6-7-19(16)20-8-9-21-24(23(20)27)30-31-25(21)26-28-14-22(29-26)17-5-4-10-32(15-17)11-12-34-2/h5-9,13-14,33H,3-4,10-12,15H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol has a molecular weight of 477.61 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[7-fluoro-3-[5-[1-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is sourced from PubChem (CID 166552364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).