3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

C25H23FN8O — CID 167277865

IUPAC3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(Cc5cn[nH]n5)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C25H23FN8O/c1-2-14-9-17(35)3-4-18(14)19-5-6-20-23(22(19)26)31-32-24(20)25-27-11-21(29-25)15-7-8-34(12-15)13-16-10-28-33-30-16/h3-7,9-11,35H,2,8,12-13H2,1H3,(H,27,29)(H,31,32)(H,28,30,33)
InChIKeyCLRRSQYFWKHXNF-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.04
Rot. Bonds6

About 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (PubChem CID 167277865) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.

Molecular Properties

Compound Name3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
PubChem CID167277865
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(Cc5cn[nH]n5)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C25H23FN8O/c1-2-14-9-17(35)3-4-18(14)19-5-6-20-23(22(19)26)31-32-24(20)25-27-11-21(29-25)15-7-8-34(12-15)13-16-10-28-33-30-16/h3-7,9-11,35H,2,8,12-13H2,1H3,(H,27,29)(H,31,32)(H,28,30,33)
InChIKeyCLRRSQYFWKHXNF-UHFFFAOYSA-N
XLogP4.04
TPSA122.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (CID 167277865) is 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.
What is the SMILES notation for 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The canonical SMILES for 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(Cc5cn[nH]n5)C4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The InChIKey is CLRRSQYFWKHXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-2-14-9-17(35)3-4-18(14)19-5-6-20-23(22(19)26)31-32-24(20)25-27-11-21(29-25)15-7-8-34(12-15)13-16-10-28-33-30-16/h3-7,9-11,35H,2,8,12-13H2,1H3,(H,27,29)(H,31,32)(H,28,30,33).
What are the key properties of 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol has a molecular weight of 470.51 g/mol, XLogP of 4.04, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[7-fluoro-3-[5-[1-(2H-triazol-4-ylmethyl)-2,5-dihydropyrrol-3-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is sourced from PubChem (CID 167277865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).