4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile

C22H17N9O2 — CID 163228842

IUPAC4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile
SMILESC[C@@H](Cn1cnnn1)Oc1cccc(-c2ccc3ncc(-c4[nH]ccc(=O)c4C#N)n3n2)c1
InChIInChI=1S/C22H17N9O2/c1-14(12-30-13-26-28-29-30)33-16-4-2-3-15(9-16)18-5-6-21-25-11-19(31(21)27-18)22-17(10-23)20(32)7-8-24-22/h2-9,11,13-14H,12H2,1H3,(H,24,32)/t14-/m0/s1
InChIKeyAPOHYRFXULURJU-AWEZNQCLSA-N
MW439.44 g/mol
LogP2.08
Rot. Bonds6

About 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile

4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile (PubChem CID 163228842) has the molecular formula C22H17N9O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile
PubChem CID163228842
Molecular FormulaC22H17N9O2
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile
SMILESC[C@@H](Cn1cnnn1)Oc1cccc(-c2ccc3ncc(-c4[nH]ccc(=O)c4C#N)n3n2)c1
InChIInChI=1S/C22H17N9O2/c1-14(12-30-13-26-28-29-30)33-16-4-2-3-15(9-16)18-5-6-21-25-11-19(31(21)27-18)22-17(10-23)20(32)7-8-24-22/h2-9,11,13-14H,12H2,1H3,(H,24,32)/t14-/m0/s1
InChIKeyAPOHYRFXULURJU-AWEZNQCLSA-N
XLogP2.08
TPSA139.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile (CID 163228842) is 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile is C[C@@H](Cn1cnnn1)Oc1cccc(-c2ccc3ncc(-c4[nH]ccc(=O)c4C#N)n3n2)c1.
What is the InChIKey of 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile?
The InChIKey is APOHYRFXULURJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H17N9O2/c1-14(12-30-13-26-28-29-30)33-16-4-2-3-15(9-16)18-5-6-21-25-11-19(31(21)27-18)22-17(10-23)20(32)7-8-24-22/h2-9,11,13-14H,12H2,1H3,(H,24,32)/t14-/m0/s1.
What are the key properties of 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile?
4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile has a molecular weight of 439.44 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-[6-[3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]imidazo[1,2-b]pyridazin-3-yl]-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 163228842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).