6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide

C29H23ClN8O2 — CID 59335881

IUPAC6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)c1nn[nH]n1)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C29H23ClN8O2/c30-22-10-8-21(9-11-22)24-14-15-27-31-26(17-38(27)35-24)29(39)32-25(28-33-36-37-34-28)16-19-6-12-23(13-7-19)40-18-20-4-2-1-3-5-20/h1-15,17,25H,16,18H2,(H,32,39)(H,33,34,36,37)
InChIKeyVGSRXYXKYYFUPT-UHFFFAOYSA-N
MW551.01 g/mol
LogP4.86
Rot. Bonds9

About 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide

6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide (PubChem CID 59335881) has the molecular formula C29H23ClN8O2 and a molecular weight of 551.01 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide
PubChem CID59335881
Molecular FormulaC29H23ClN8O2
Molecular Weight551.01 g/mol
Exact Mass550.16
IUPAC Name6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(NC(Cc1ccc(OCc2ccccc2)cc1)c1nn[nH]n1)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C29H23ClN8O2/c30-22-10-8-21(9-11-22)24-14-15-27-31-26(17-38(27)35-24)29(39)32-25(28-33-36-37-34-28)16-19-6-12-23(13-7-19)40-18-20-4-2-1-3-5-20/h1-15,17,25H,16,18H2,(H,32,39)(H,33,34,36,37)
InChIKeyVGSRXYXKYYFUPT-UHFFFAOYSA-N
XLogP4.86
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.01
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide (CID 59335881) is 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide is O=C(NC(Cc1ccc(OCc2ccccc2)cc1)c1nn[nH]n1)c1cn2nc(-c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is VGSRXYXKYYFUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN8O2/c30-22-10-8-21(9-11-22)24-14-15-27-31-26(17-38(27)35-24)29(39)32-25(28-33-36-37-34-28)16-19-6-12-23(13-7-19)40-18-20-4-2-1-3-5-20/h1-15,17,25H,16,18H2,(H,32,39)(H,33,34,36,37).
What are the key properties of 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide?
6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 551.01 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-[2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl]imidazo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 59335881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).