2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

C23H16F3N9O — CID 163228683

IUPAC2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESC[C@@H](Cn1cnnn1)Oc1cccc(-c2ccc3ncc(-c4cc(F)cc(C(F)F)c4C#N)n3n2)n1
InChIInChI=1S/C23H16F3N9O/c1-13(11-34-12-29-32-33-34)36-22-4-2-3-18(30-22)19-5-6-21-28-10-20(35(21)31-19)15-7-14(24)8-16(23(25)26)17(15)9-27/h2-8,10,12-13,23H,11H2,1H3/t13-/m0/s1
InChIKeyLYSRCVBSAUFLES-ZDUSSCGKSA-N
MW491.44 g/mol
LogP3.86
Rot. Bonds7

About 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (PubChem CID 163228683) has the molecular formula C23H16F3N9O and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
PubChem CID163228683
Molecular FormulaC23H16F3N9O
Molecular Weight491.44 g/mol
Exact Mass491.14
IUPAC Name2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESC[C@@H](Cn1cnnn1)Oc1cccc(-c2ccc3ncc(-c4cc(F)cc(C(F)F)c4C#N)n3n2)n1
InChIInChI=1S/C23H16F3N9O/c1-13(11-34-12-29-32-33-34)36-22-4-2-3-18(30-22)19-5-6-21-28-10-20(35(21)31-19)15-7-14(24)8-16(23(25)26)17(15)9-27/h2-8,10,12-13,23H,11H2,1H3/t13-/m0/s1
InChIKeyLYSRCVBSAUFLES-ZDUSSCGKSA-N
XLogP3.86
TPSA119.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (CID 163228683) is 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is C[C@@H](Cn1cnnn1)Oc1cccc(-c2ccc3ncc(-c4cc(F)cc(C(F)F)c4C#N)n3n2)n1.
What is the InChIKey of 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The InChIKey is LYSRCVBSAUFLES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H16F3N9O/c1-13(11-34-12-29-32-33-34)36-22-4-2-3-18(30-22)19-5-6-21-28-10-20(35(21)31-19)15-7-14(24)8-16(23(25)26)17(15)9-27/h2-8,10,12-13,23H,11H2,1H3/t13-/m0/s1.
What are the key properties of 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile has a molecular weight of 491.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-4-fluoro-6-[6-[6-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxy-2-pyridinyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 163228683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).