5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol

C31H35FN6O — CID 91669306

IUPAC5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
SMILESCCC1=CC(=C(C=C1C2CCC3C(C2)NNC3C4=NC5=C(N4)CN(CC5)CC6=CC7=CC=CC=C7N=C6)F)O
InChIInChI=1S/C31H35FN6O/c1-2-19-13-29(39)24(32)14-23(19)20-7-8-22-27(12-20)36-37-30(22)31-34-26-9-10-38(17-28(26)35-31)16-18-11-21-5-3-4-6-25(21)33-15-18/h3-6,11,13-15,20,22,27,30,36-37,39H,2,7-10,12,16-17H2,1H3,(H,34,35)
InChIKeyNKJLWTLNGMEENA-UHFFFAOYSA-N
MW526.60 g/mol
LogP4.40
Rot. Bonds5

About 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol

5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol (PubChem CID 91669306) has the molecular formula C31H35FN6O and a molecular weight of 526.60 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol.

Molecular Properties

Compound Name5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
PubChem CID91669306
Molecular FormulaC31H35FN6O
Molecular Weight526.60 g/mol
Exact Mass526.29
IUPAC Name5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
SMILESCCC1=CC(=C(C=C1C2CCC3C(C2)NNC3C4=NC5=C(N4)CN(CC5)CC6=CC7=CC=CC=C7N=C6)F)O
InChIInChI=1S/C31H35FN6O/c1-2-19-13-29(39)24(32)14-23(19)20-7-8-22-27(12-20)36-37-30(22)31-34-26-9-10-38(17-28(26)35-31)16-18-11-21-5-3-4-6-25(21)33-15-18/h3-6,11,13-15,20,22,27,30,36-37,39H,2,7-10,12,16-17H2,1H3,(H,34,35)
InChIKeyNKJLWTLNGMEENA-UHFFFAOYSA-N
XLogP4.40
TPSA89.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity835

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol with MolForge

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Related Compounds

3-ethyl-4-[3-(1H-imidazol-2-yl)-1H-indazol-6-yl]phenol
CID 137645020
4-[3-(5-benzyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
CID 137223928
3-ethyl-4-[3-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)-1H-indazol-6-yl]phenol
CID 137634328
[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]-(5-piperidin-1-ylpyrazin-2-yl)methanone
CID 91669290
4-[3-(6-benzyl-4,5,7,8-tetrahydro-1H-imidazo[4,5-d]azepin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]-5-ethyl-2-fluorophenol
CID 91669297
US10100049, Example 1
CID 137528720
US10100049, Example 2
CID 137528721
US10100049, Example 3
CID 137528722
US10100049, Example 4
CID 137528723
US10100049, Example 6
CID 137528725
US10100049, Example 7
CID 137528726
US10100049, Example 9
CID 137528728

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
The IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol (CID 91669306) is 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol.
What is the SMILES notation for 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
The canonical SMILES for 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol is CCC1=CC(=C(C=C1C2CCC3C(C2)NNC3C4=NC5=C(N4)CN(CC5)CC6=CC7=CC=CC=C7N=C6)F)O.
What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
The InChIKey is NKJLWTLNGMEENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O/c1-2-19-13-29(39)24(32)14-23(19)20-7-8-22-27(12-20)36-37-30(22)31-34-26-9-10-38(17-28(26)35-31)16-18-11-21-5-3-4-6-25(21)33-15-18/h3-6,11,13-15,20,22,27,30,36-37,39H,2,7-10,12,16-17H2,1H3,(H,34,35).
What are the key properties of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol has a molecular weight of 526.60 g/mol, XLogP of 4.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-[3-[5-(quinolin-3-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol is sourced from PubChem (CID 91669306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).