3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile

C28H32FN7O — CID 91669308

IUPAC3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(Cc1cccnc1C#N)CC2
InChIInChI=1S/C28H32FN7O/c1-2-16-11-26(37)21(29)12-20(16)17-5-6-19-23(10-17)34-35-27(19)28-32-22-7-9-36(15-25(22)33-28)14-18-4-3-8-31-24(18)13-30/h3-4,8,11-12,17,19,23,27,34-35,37H,2,5-7,9-10,14-15H2,1H3,(H,32,33)
InChIKeyKMICHIWYAACFBA-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.74
Rot. Bonds5

About 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile

3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile (PubChem CID 91669308) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile
PubChem CID91669308
Molecular FormulaC28H32FN7O
Molecular Weight501.61 g/mol
Exact Mass501.27
IUPAC Name3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(Cc1cccnc1C#N)CC2
InChIInChI=1S/C28H32FN7O/c1-2-16-11-26(37)21(29)12-20(16)17-5-6-19-23(10-17)34-35-27(19)28-32-22-7-9-36(15-25(22)33-28)14-18-4-3-8-31-24(18)13-30/h3-4,8,11-12,17,19,23,27,34-35,37H,2,5-7,9-10,14-15H2,1H3,(H,32,33)
InChIKeyKMICHIWYAACFBA-UHFFFAOYSA-N
XLogP3.74
TPSA112.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile (CID 91669308) is 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile is CCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(Cc1cccnc1C#N)CC2.
What is the InChIKey of 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is KMICHIWYAACFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-2-16-11-26(37)21(29)12-20(16)17-5-6-19-23(10-17)34-35-27(19)28-32-22-7-9-36(15-25(22)33-28)14-18-4-3-8-31-24(18)13-30/h3-4,8,11-12,17,19,23,27,34-35,37H,2,5-7,9-10,14-15H2,1H3,(H,32,33).
What are the key properties of 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile?
3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 501.61 g/mol, XLogP of 3.74, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 91669308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).