4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol

C25H25FN6O3S — CID 166552186

IUPAC4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(S(=O)(=O)C5CNC5)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C25H25FN6O3S/c1-2-14-9-16(33)3-4-18(14)19-5-6-20-23(22(19)26)30-31-24(20)25-28-12-21(29-25)15-7-8-32(13-15)36(34,35)17-10-27-11-17/h3-7,9,12,17,27,33H,2,8,10-11,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyRSYPHXYZPZBANU-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.03
Rot. Bonds6

About 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol

4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol (PubChem CID 166552186) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol.

Molecular Properties

Compound Name4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol
PubChem CID166552186
Molecular FormulaC25H25FN6O3S
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(S(=O)(=O)C5CNC5)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C25H25FN6O3S/c1-2-14-9-16(33)3-4-18(14)19-5-6-20-23(22(19)26)30-31-24(20)25-28-12-21(29-25)15-7-8-32(13-15)36(34,35)17-10-27-11-17/h3-7,9,12,17,27,33H,2,8,10-11,13H2,1H3,(H,28,29)(H,30,31)
InChIKeyRSYPHXYZPZBANU-UHFFFAOYSA-N
XLogP3.03
TPSA127.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol?
The IUPAC name of 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol (CID 166552186) is 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol.
What is the SMILES notation for 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol?
The canonical SMILES for 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(S(=O)(=O)C5CNC5)C4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol?
The InChIKey is RSYPHXYZPZBANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-2-14-9-16(33)3-4-18(14)19-5-6-20-23(22(19)26)30-31-24(20)25-28-12-21(29-25)15-7-8-32(13-15)36(34,35)17-10-27-11-17/h3-7,9,12,17,27,33H,2,8,10-11,13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol?
4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol has a molecular weight of 508.58 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[1-(azetidin-3-ylsulfonyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-7-fluoro-2H-indazol-6-yl]-3-ethylphenol is sourced from PubChem (CID 166552186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).