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6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide

C21H23ClN6O3 — CID 169148321

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCN1C[C@@H](NC(=O)c2cnc3c(N(C)Cc4ccc(OC)cc4)cc(Cl)nn23)C1=O
InChIInChI=1S/C21H23ClN6O3/c1-4-27-12-15(21(27)30)24-20(29)17-10-23-19-16(9-18(22)25-28(17)19)26(2)11-13-5-7-14(31-3)8-6-13/h5-10,15H,4,11-12H2,1-3H3,(H,24,29)/t15-/m1/s1
InChIKeyFLVGNDDNBGPQJU-OAHLLOKOSA-N
MW442.91 g/mol
LogP1.99
Rot. Bonds7

About 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide

6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 169148321) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID169148321
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCCN1C[C@@H](NC(=O)c2cnc3c(N(C)Cc4ccc(OC)cc4)cc(Cl)nn23)C1=O
InChIInChI=1S/C21H23ClN6O3/c1-4-27-12-15(21(27)30)24-20(29)17-10-23-19-16(9-18(22)25-28(17)19)26(2)11-13-5-7-14(31-3)8-6-13/h5-10,15H,4,11-12H2,1-3H3,(H,24,29)/t15-/m1/s1
InChIKeyFLVGNDDNBGPQJU-OAHLLOKOSA-N
XLogP1.99
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide (CID 169148321) is 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide is CCN1C[C@@H](NC(=O)c2cnc3c(N(C)Cc4ccc(OC)cc4)cc(Cl)nn23)C1=O.
What is the InChIKey of 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is FLVGNDDNBGPQJU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c1-4-27-12-15(21(27)30)24-20(29)17-10-23-19-16(9-18(22)25-28(17)19)26(2)11-13-5-7-14(31-3)8-6-13/h5-10,15H,4,11-12H2,1-3H3,(H,24,29)/t15-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide?
6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 442.91 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-1-ethyl-2-oxoazetidin-3-yl]-8-[(4-methoxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 169148321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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