5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile

C16H10ClFN4 — CID 157033187

IUPAC5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)ccc1F
InChIInChI=1S/C16H10ClFN4/c17-15-7-13(16-20-3-4-22(16)21-15)12-6-11(12)9-1-2-14(18)10(5-9)8-19/h1-5,7,11-12H,6H2/t11-,12+/m1/s1
InChIKeyWMZDDQRTPXYUSH-NEPJUHHUSA-N
MW312.74 g/mol
LogP3.66
Rot. Bonds2

About 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile

5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile (PubChem CID 157033187) has the molecular formula C16H10ClFN4 and a molecular weight of 312.74 g/mol. Its IUPAC name is 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile
PubChem CID157033187
Molecular FormulaC16H10ClFN4
Molecular Weight312.74 g/mol
Exact Mass312.06
IUPAC Name5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile
SMILESN#Cc1cc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)ccc1F
InChIInChI=1S/C16H10ClFN4/c17-15-7-13(16-20-3-4-22(16)21-15)12-6-11(12)9-1-2-14(18)10(5-9)8-19/h1-5,7,11-12H,6H2/t11-,12+/m1/s1
InChIKeyWMZDDQRTPXYUSH-NEPJUHHUSA-N
XLogP3.66
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile (CID 157033187) is 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile is N#Cc1cc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)ccc1F.
What is the InChIKey of 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile?
The InChIKey is WMZDDQRTPXYUSH-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H10ClFN4/c17-15-7-13(16-20-3-4-22(16)21-15)12-6-11(12)9-1-2-14(18)10(5-9)8-19/h1-5,7,11-12H,6H2/t11-,12+/m1/s1.
What are the key properties of 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile?
5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile has a molecular weight of 312.74 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-fluorobenzonitrile is sourced from PubChem (CID 157033187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).