1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile

C21H16ClN7O2 — CID 178115818

IUPAC1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
SMILESCc1c(C(=O)N2CC(C#N)C2)cn2nccc(Nc3nc(-c4ccccc4Cl)no3)c12
InChIInChI=1S/C21H16ClN7O2/c1-12-15(20(30)28-9-13(8-23)10-28)11-29-18(12)17(6-7-24-29)25-21-26-19(27-31-21)14-4-2-3-5-16(14)22/h2-7,11,13H,9-10H2,1H3,(H,25,26,27)
InChIKeyDXCAYZKPFWCQSD-UHFFFAOYSA-N
MW433.86 g/mol
LogP3.69
Rot. Bonds4

About 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile

1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile (PubChem CID 178115818) has the molecular formula C21H16ClN7O2 and a molecular weight of 433.86 g/mol. Its IUPAC name is 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
PubChem CID178115818
Molecular FormulaC21H16ClN7O2
Molecular Weight433.86 g/mol
Exact Mass433.11
IUPAC Name1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
SMILESCc1c(C(=O)N2CC(C#N)C2)cn2nccc(Nc3nc(-c4ccccc4Cl)no3)c12
InChIInChI=1S/C21H16ClN7O2/c1-12-15(20(30)28-9-13(8-23)10-28)11-29-18(12)17(6-7-24-29)25-21-26-19(27-31-21)14-4-2-3-5-16(14)22/h2-7,11,13H,9-10H2,1H3,(H,25,26,27)
InChIKeyDXCAYZKPFWCQSD-UHFFFAOYSA-N
XLogP3.69
TPSA112.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.86
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile with MolForge

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Related Compounds

1-[5-methyl-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
CID 178115514
1-[5-methyl-4-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile
CID 178115747
6-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-cyclopropyl-5-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 178115613
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 700024
methyl 2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79474434
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121187368
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carbonitrile
CID 106524414
1-[3-cyano-4-[5-methyl-6-(pyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115534
methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 19657942
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetic acid
CID 43465937
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 121105782
(2-chlorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 3516702

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile (CID 178115818) is 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile is Cc1c(C(=O)N2CC(C#N)C2)cn2nccc(Nc3nc(-c4ccccc4Cl)no3)c12.
What is the InChIKey of 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
The InChIKey is DXCAYZKPFWCQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7O2/c1-12-15(20(30)28-9-13(8-23)10-28)11-29-18(12)17(6-7-24-29)25-21-26-19(27-31-21)14-4-2-3-5-16(14)22/h2-7,11,13H,9-10H2,1H3,(H,25,26,27).
What are the key properties of 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile?
1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile has a molecular weight of 433.86 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]amino]-5-methylpyrrolo[1,2-b]pyridazine-6-carbonyl]azetidine-3-carbonitrile is sourced from PubChem (CID 178115818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).