4-[[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 91669304

IUPAC4-[[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(Cc1ccnc(C#N)c1)CC2
InChIInChI=1S/C28H32FN7O/c1-2-17-11-26(37)22(29)12-21(17)18-3-4-20-24(10-18)34-35-27(20)28-32-23-6-8-36(15-25(23)33-28)14-16-5-7-31-19(9-16)13-30/h5,7,9,11-12,18,20,24,27,34-35,37H,2-4,6,8,10,14-15H2,1H3,(H,32,33)
InChIKeyUDPSBYSMUCPVFY-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.74
Rot. Bonds5

About 4-[[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

4-[[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 91669304) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[[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 Name4-[[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 CID91669304
Molecular FormulaC28H32FN7O
Molecular Weight501.61 g/mol
Exact Mass501.27
IUPAC Name4-[[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(Cc1ccnc(C#N)c1)CC2
InChIInChI=1S/C28H32FN7O/c1-2-17-11-26(37)22(29)12-21(17)18-3-4-20-24(10-18)34-35-27(20)28-32-23-6-8-36(15-25(23)33-28)14-16-5-7-31-19(9-16)13-30/h5,7,9,11-12,18,20,24,27,34-35,37H,2-4,6,8,10,14-15H2,1H3,(H,32,33)
InChIKeyUDPSBYSMUCPVFY-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 4-[[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

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Frequently Asked Questions

What is the IUPAC name of 4-[[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 4-[[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 91669304) is 4-[[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 4-[[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 4-[[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(Cc1ccnc(C#N)c1)CC2.
What is the InChIKey of 4-[[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 UDPSBYSMUCPVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-2-17-11-26(37)22(29)12-21(17)18-3-4-20-24(10-18)34-35-27(20)28-32-23-6-8-36(15-25(23)33-28)14-16-5-7-31-19(9-16)13-30/h5,7,9,11-12,18,20,24,27,34-35,37H,2-4,6,8,10,14-15H2,1H3,(H,32,33).
What are the key properties of 4-[[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?
4-[[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 4-[[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 91669304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).