4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

C27H25N5O — CID 148782489

IUPAC4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESCCC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1
InChIInChI=1S/C27H25N5O/c1-2-19-13-15-31(16-14-19)27(33)23-9-7-21(8-10-23)24-11-12-26-29-18-25(32(26)30-24)22-5-3-20(17-28)4-6-22/h3-12,18-19H,2,13-16H2,1H3
InChIKeyOKORLGNTKQJCDW-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.20
Rot. Bonds4

About 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (PubChem CID 148782489) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
PubChem CID148782489
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESCCC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1
InChIInChI=1S/C27H25N5O/c1-2-19-13-15-31(16-14-19)27(33)23-9-7-21(8-10-23)24-11-12-26-29-18-25(32(26)30-24)22-5-3-20(17-28)4-6-22/h3-12,18-19H,2,13-16H2,1H3
InChIKeyOKORLGNTKQJCDW-UHFFFAOYSA-N
XLogP5.20
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(diethylaminomethyl)piperidine-1-carbonyl]benzonitrile
CID 51082940
N-[1-[4-[3-(4-cyanophenyl)imidazo[1,2-a]pyridin-6-yl]benzoyl]piperidin-4-yl]methanesulfinamide
CID 130331388
4-[[6-(4-cyanophenoxy)-4-(4-ethylpiperidine-1-carbonyl)-2-pyridinyl]oxy]benzonitrile
CID 90984394
[4-[3-(1-methylbenzimidazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 130331463
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
CID 44580273
4-[3-(chloromethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 63396004
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-[4-[6-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]methanone
CID 90826255
4-[[3-(4-cyanophenoxy)-5-(4-ethylpiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 91205779
[4-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 155326235
morpholin-4-yl-[4-[3-(2-pyridin-3-ylethynyl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 118000489
morpholin-4-yl-[4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
CID 118000365

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (CID 148782489) is 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is CCC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1.
What is the InChIKey of 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The InChIKey is OKORLGNTKQJCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O/c1-2-19-13-15-31(16-14-19)27(33)23-9-7-21(8-10-23)24-11-12-26-29-18-25(32(26)30-24)22-5-3-20(17-28)4-6-22/h3-12,18-19H,2,13-16H2,1H3.
What are the key properties of 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile has a molecular weight of 435.53 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(4-ethylpiperidine-1-carbonyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 148782489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).