7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine

C27H27F2N7O — CID 175489140

IUPAC7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4cc5cn(C6CCN(C)CC6F)nc5cc4OC)c3)cnnc21
InChIInChI=1S/C27H27F2N7O/c1-4-35-15-30-26-20(12-31-32-27(26)35)16-5-6-21(28)18(9-16)19-10-17-13-36(33-23(17)11-25(19)37-3)24-7-8-34(2)14-22(24)29/h5-6,9-13,15,22,24H,4,7-8,14H2,1-3H3
InChIKeyIJPLNOSLWDVCJI-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.89
Rot. Bonds5

About 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine

7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine (PubChem CID 175489140) has the molecular formula C27H27F2N7O and a molecular weight of 503.56 g/mol. Its IUPAC name is 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine.

Molecular Properties

Compound Name7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine
PubChem CID175489140
Molecular FormulaC27H27F2N7O
Molecular Weight503.56 g/mol
Exact Mass503.22
IUPAC Name7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine
SMILESCCn1cnc2c(-c3ccc(F)c(-c4cc5cn(C6CCN(C)CC6F)nc5cc4OC)c3)cnnc21
InChIInChI=1S/C27H27F2N7O/c1-4-35-15-30-26-20(12-31-32-27(26)35)16-5-6-21(28)18(9-16)19-10-17-13-36(33-23(17)11-25(19)37-3)24-7-8-34(2)14-22(24)29/h5-6,9-13,15,22,24H,4,7-8,14H2,1-3H3
InChIKeyIJPLNOSLWDVCJI-UHFFFAOYSA-N
XLogP4.89
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-1,2-benzoxazole
CID 170335103
4-[3-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
CID 90218258
7-ethyl-4-[3-(4-ethyl-2-methoxyphenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 175962275
7-ethyl-4-[4-fluoro-3-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]imidazo[4,5-c]pyridazine
CID 169156282
7-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-8-methoxy-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
CID 170334727
7-ethyl-4-[3-(1-ethylsulfonyl-6-methoxyindazol-5-yl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 170334649
4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile
CID 155557616
7-ethyl-4-[4-fluoro-3-[4-methoxy-1-(oxetan-3-yl)benzimidazol-5-yl]phenyl]imidazo[4,5-c]pyridazine
CID 175489142
7-ethyl-4-[4-fluoro-3-(7-methoxy-1-methylindazol-6-yl)phenyl]imidazo[4,5-c]pyridazine
CID 170334739
7-ethyl-4-[4-fluoro-3-[2-methoxy-4-[(1S)-1-methylsulfonylethyl]phenyl]phenyl]imidazo[4,5-c]pyridazine
CID 175946639
3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methoxy-1,8-naphthyridine
CID 169156271
6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-7-methoxy-3-methyl-1,3-benzoxazol-2-one
CID 170573067

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine?
The IUPAC name of 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine (CID 175489140) is 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine.
What is the SMILES notation for 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine?
The canonical SMILES for 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine is CCn1cnc2c(-c3ccc(F)c(-c4cc5cn(C6CCN(C)CC6F)nc5cc4OC)c3)cnnc21.
What is the InChIKey of 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine?
The InChIKey is IJPLNOSLWDVCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O/c1-4-35-15-30-26-20(12-31-32-27(26)35)16-5-6-21(28)18(9-16)19-10-17-13-36(33-23(17)11-25(19)37-3)24-7-8-34(2)14-22(24)29/h5-6,9-13,15,22,24H,4,7-8,14H2,1-3H3.
What are the key properties of 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine?
7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine has a molecular weight of 503.56 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[4-fluoro-3-[2-(3-fluoro-1-methylpiperidin-4-yl)-6-methoxyindazol-5-yl]phenyl]imidazo[4,5-c]pyridazine is sourced from PubChem (CID 175489140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).