5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile

C28H30FN7O2 — CID 91669299

IUPAC5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(C(=O)c1ccc(C#N)nc1)CC2
InChIInChI=1S/C28H30FN7O2/c1-2-15-10-25(37)21(29)11-20(15)16-4-6-19-23(9-16)34-35-26(19)27-32-22-7-8-36(14-24(22)33-27)28(38)17-3-5-18(12-30)31-13-17/h3,5,10-11,13,16,19,23,26,34-35,37H,2,4,6-9,14H2,1H3,(H,32,33)
InChIKeyCIOZIVXDNVCELM-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.38
Rot. Bonds4

About 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile

5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile (PubChem CID 91669299) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile
PubChem CID91669299
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(C(=O)c1ccc(C#N)nc1)CC2
InChIInChI=1S/C28H30FN7O2/c1-2-15-10-25(37)21(29)11-20(15)16-4-6-19-23(9-16)34-35-26(19)27-32-22-7-8-36(14-24(22)33-27)28(38)17-3-5-18(12-30)31-13-17/h3,5,10-11,13,16,19,23,26,34-35,37H,2,4,6-9,14H2,1H3,(H,32,33)
InChIKeyCIOZIVXDNVCELM-UHFFFAOYSA-N
XLogP3.38
TPSA129.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile (CID 91669299) is 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile is CCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(C(=O)c1ccc(C#N)nc1)CC2.
What is the InChIKey of 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile?
The InChIKey is CIOZIVXDNVCELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-2-15-10-25(37)21(29)11-20(15)16-4-6-19-23(9-16)34-35-26(19)27-32-22-7-8-36(14-24(22)33-27)28(38)17-3-5-18(12-30)31-13-17/h3,5,10-11,13,16,19,23,26,34-35,37H,2,4,6-9,14H2,1H3,(H,32,33).
What are the key properties of 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile?
5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile has a molecular weight of 515.59 g/mol, XLogP of 3.38, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]pyridine-5-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 91669299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).