3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide

C26H20FN5O3 — CID 178115390

IUPAC3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide
SMILESCc1c(C(=O)N2CC(C#N)C2)cn2nccc(Oc3cccc(C(=O)Nc4ccc(F)cc4)c3)c12
InChIInChI=1S/C26H20FN5O3/c1-16-22(26(34)31-13-17(12-28)14-31)15-32-24(16)23(9-10-29-32)35-21-4-2-3-18(11-21)25(33)30-20-7-5-19(27)6-8-20/h2-11,15,17H,13-14H2,1H3,(H,30,33)
InChIKeyRLEQUKYWHVZGBW-UHFFFAOYSA-N
MW469.48 g/mol
LogP4.42
Rot. Bonds5

About 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide

3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide (PubChem CID 178115390) has the molecular formula C26H20FN5O3 and a molecular weight of 469.48 g/mol. Its IUPAC name is 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide
PubChem CID178115390
Molecular FormulaC26H20FN5O3
Molecular Weight469.48 g/mol
Exact Mass469.16
IUPAC Name3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide
SMILESCc1c(C(=O)N2CC(C#N)C2)cn2nccc(Oc3cccc(C(=O)Nc4ccc(F)cc4)c3)c12
InChIInChI=1S/C26H20FN5O3/c1-16-22(26(34)31-13-17(12-28)14-31)15-32-24(16)23(9-10-29-32)35-21-4-2-3-18(11-21)25(33)30-20-7-5-19(27)6-8-20/h2-11,15,17H,13-14H2,1H3,(H,30,33)
InChIKeyRLEQUKYWHVZGBW-UHFFFAOYSA-N
XLogP4.42
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
1-[3-cyano-4-[5-methyl-6-(pyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115534
N,2-dimethyl-7-[5-methyl-6-(3-methylpyrrolidine-1-carbonyl)pyrrolo[1,2-b]pyridazin-4-yl]oxyindolizine-3-carboxamide
CID 178115439
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
[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-[5-methyl-4-[(2-methyl-1H-indol-5-yl)oxy]pyrrolo[1,2-b]pyridazin-6-yl]methanone
CID 178114785
1-[2-chloro-4-[6-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115470
1-[2-chloro-4-[6-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 178115457
N,2-dimethyl-5-[5-methyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]pyrrolo[1,2-b]pyridazin-4-yl]oxyindole-1-carboxamide
CID 178114737
6-[6-[3-[[(Z)-3-aminoprop-2-enylidene]amino]azetidine-1-carbonyl]-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N,2-dimethyl-1-benzofuran-3-carboxamide
CID 178114893
2-[3-[(4-fluorophenyl)carbamoyl]phenoxy]acetic acid
CID 28762936

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide?
The IUPAC name of 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide (CID 178115390) is 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide is Cc1c(C(=O)N2CC(C#N)C2)cn2nccc(Oc3cccc(C(=O)Nc4ccc(F)cc4)c3)c12.
What is the InChIKey of 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide?
The InChIKey is RLEQUKYWHVZGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O3/c1-16-22(26(34)31-13-17(12-28)14-31)15-32-24(16)23(9-10-29-32)35-21-4-2-3-18(11-21)25(33)30-20-7-5-19(27)6-8-20/h2-11,15,17H,13-14H2,1H3,(H,30,33).
What are the key properties of 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide?
3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide has a molecular weight of 469.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-cyanoazetidine-1-carbonyl)-5-methylpyrrolo[1,2-b]pyridazin-4-yl]oxy-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 178115390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).