4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile

C17H13ClN4 — CID 157032707

IUPAC4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile
SMILESCc1cc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)ccc1C#N
InChIInChI=1S/C17H13ClN4/c1-10-6-11(2-3-12(10)9-19)13-7-14(13)15-8-16(18)21-22-5-4-20-17(15)22/h2-6,8,13-14H,7H2,1H3/t13-,14+/m1/s1
InChIKeyDGNWPJACPLIHCD-KGLIPLIRSA-N
MW308.77 g/mol
LogP3.83
Rot. Bonds2

About 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile

4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile (PubChem CID 157032707) has the molecular formula C17H13ClN4 and a molecular weight of 308.77 g/mol. Its IUPAC name is 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile
PubChem CID157032707
Molecular FormulaC17H13ClN4
Molecular Weight308.77 g/mol
Exact Mass308.08
IUPAC Name4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile
SMILESCc1cc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)ccc1C#N
InChIInChI=1S/C17H13ClN4/c1-10-6-11(2-3-12(10)9-19)13-7-14(13)15-8-16(18)21-22-5-4-20-17(15)22/h2-6,8,13-14H,7H2,1H3/t13-,14+/m1/s1
InChIKeyDGNWPJACPLIHCD-KGLIPLIRSA-N
XLogP3.83
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile?
The IUPAC name of 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile (CID 157032707) is 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile?
The canonical SMILES for 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile is Cc1cc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)ccc1C#N.
What is the InChIKey of 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile?
The InChIKey is DGNWPJACPLIHCD-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H13ClN4/c1-10-6-11(2-3-12(10)9-19)13-7-14(13)15-8-16(18)21-22-5-4-20-17(15)22/h2-6,8,13-14H,7H2,1H3/t13-,14+/m1/s1.
What are the key properties of 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile?
4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile has a molecular weight of 308.77 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methylbenzonitrile is sourced from PubChem (CID 157032707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).