1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone

C28H29FN6O2 — CID 171053729

IUPAC1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(C(=O)CN5CCCC5)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C28H29FN6O2/c1-2-17-13-19(36)5-6-20(17)21-7-8-22-26(25(21)29)32-33-27(22)28-30-14-23(31-28)18-9-12-35(15-18)24(37)16-34-10-3-4-11-34/h5-9,13-14,36H,2-4,10-12,15-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyQRGSUORUSBFXFF-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.35
Rot. Bonds6

About 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone

1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 171053729) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID171053729
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(C(=O)CN5CCCC5)C4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C28H29FN6O2/c1-2-17-13-19(36)5-6-20(17)21-7-8-22-26(25(21)29)32-33-27(22)28-30-14-23(31-28)18-9-12-35(15-18)24(37)16-34-10-3-4-11-34/h5-9,13-14,36H,2-4,10-12,15-16H2,1H3,(H,30,31)(H,32,33)
InChIKeyQRGSUORUSBFXFF-UHFFFAOYSA-N
XLogP4.35
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone (CID 171053729) is 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(C(=O)CN5CCCC5)C4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is QRGSUORUSBFXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-2-17-13-19(36)5-6-20(17)21-7-8-22-26(25(21)29)32-33-27(22)28-30-14-23(31-28)18-9-12-35(15-18)24(37)16-34-10-3-4-11-34/h5-9,13-14,36H,2-4,10-12,15-16H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone?
1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 500.58 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-(2-ethyl-4-hydroxyphenyl)-7-fluoro-2H-indazol-3-yl]-1H-imidazol-5-yl]-2,5-dihydropyrrol-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 171053729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).