6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole

C28H31FN6 — CID 166920893

IUPAC6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
SMILESC=C(C1CCN(C)CC1)N1Cc2nc(-c3n[nH]c4cc(-c5cc(F)ccc5CC)ccc34)[nH]c2C1
InChIInChI=1S/C28H31FN6/c1-4-18-5-7-21(29)14-23(18)20-6-8-22-24(13-20)32-33-27(22)28-30-25-15-35(16-26(25)31-28)17(2)19-9-11-34(3)12-10-19/h5-8,13-14,19H,2,4,9-12,15-16H2,1,3H3,(H,30,31)(H,32,33)
InChIKeyBAUAVZJVIBEOKX-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.49
Rot. Bonds5

About 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole

6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole (PubChem CID 166920893) has the molecular formula C28H31FN6 and a molecular weight of 470.60 g/mol. Its IUPAC name is 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole.

Molecular Properties

Compound Name6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
PubChem CID166920893
Molecular FormulaC28H31FN6
Molecular Weight470.60 g/mol
Exact Mass470.26
IUPAC Name6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole
SMILESC=C(C1CCN(C)CC1)N1Cc2nc(-c3n[nH]c4cc(-c5cc(F)ccc5CC)ccc34)[nH]c2C1
InChIInChI=1S/C28H31FN6/c1-4-18-5-7-21(29)14-23(18)20-6-8-22-24(13-20)32-33-27(22)28-30-25-15-35(16-26(25)31-28)17(2)19-9-11-34(3)12-10-19/h5-8,13-14,19H,2,4,9-12,15-16H2,1,3H3,(H,30,31)(H,32,33)
InChIKeyBAUAVZJVIBEOKX-UHFFFAOYSA-N
XLogP5.49
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole with MolForge

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Related Compounds

[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 154689237
2-cyclopropyl-1-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]ethanone
CID 154689200
2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-N-(oxolan-3-yl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-5-carboxamide
CID 154689160
CID 154689138
CID 154689138
5-ethyl-2-fluoro-4-[3-[5-(4-hydroxycyclohexyl)-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazol-6-yl]phenol
CID 154689253
4-[3-[5-(2-aminoethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
CID 137226788
1-[2-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]propan-1-one
CID 164905145
[(1S,5R)-2-azabicyclo[3.1.0]hexan-1-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 146563090
5-ethyl-2-fluoro-4-[3-[5-[2-(2,2,3,3-tetramethylazetidin-1-yl)ethyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
CID 137243682
(6S)-5-ethyl-2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 137302007
[5-[(6S)-4,6-dimethyl-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 163257128
[5-[(6R)-4,6-dimethyl-1,4-diazepan-1-yl]pyrazin-2-yl]-[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
CID 163257117

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
The IUPAC name of 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole (CID 166920893) is 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole.
What is the SMILES notation for 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
The canonical SMILES for 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole is C=C(C1CCN(C)CC1)N1Cc2nc(-c3n[nH]c4cc(-c5cc(F)ccc5CC)ccc34)[nH]c2C1.
What is the InChIKey of 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
The InChIKey is BAUAVZJVIBEOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6/c1-4-18-5-7-21(29)14-23(18)20-6-8-22-24(13-20)32-33-27(22)28-30-25-15-35(16-26(25)31-28)17(2)19-9-11-34(3)12-10-19/h5-8,13-14,19H,2,4,9-12,15-16H2,1,3H3,(H,30,31)(H,32,33).
What are the key properties of 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole?
6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole has a molecular weight of 470.60 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethyl-5-fluorophenyl)-3-[5-[1-(1-methylpiperidin-4-yl)ethenyl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-2-yl]-1H-indazole is sourced from PubChem (CID 166920893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).