6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C22H28N8O3S — CID 77463725

IUPAC6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCC1CN(S(C)(=O)=O)CCC1Nc1c(C(N)=O)cnn2cc(-c3cnn(CCC#N)c3)cc12
InChIInChI=1S/C22H28N8O3S/c1-3-15-13-29(34(2,32)33)8-5-19(15)27-21-18(22(24)31)11-26-30-14-16(9-20(21)30)17-10-25-28(12-17)7-4-6-23/h9-12,14-15,19,27H,3-5,7-8,13H2,1-2H3,(H2,24,31)
InChIKeyYDBAZCZNEPOFIH-UHFFFAOYSA-N
MW484.59 g/mol
LogP1.68
Rot. Bonds8

About 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 77463725) has the molecular formula C22H28N8O3S and a molecular weight of 484.59 g/mol. Its IUPAC name is 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID77463725
Molecular FormulaC22H28N8O3S
Molecular Weight484.59 g/mol
Exact Mass484.20
IUPAC Name6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCCC1CN(S(C)(=O)=O)CCC1Nc1c(C(N)=O)cnn2cc(-c3cnn(CCC#N)c3)cc12
InChIInChI=1S/C22H28N8O3S/c1-3-15-13-29(34(2,32)33)8-5-19(15)27-21-18(22(24)31)11-26-30-14-16(9-20(21)30)17-10-25-28(12-17)7-4-6-23/h9-12,14-15,19,27H,3-5,7-8,13H2,1-2H3,(H2,24,31)
InChIKeyYDBAZCZNEPOFIH-UHFFFAOYSA-N
XLogP1.68
TPSA151.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-{[(1r,2s)-2-Fluoro-2-Methylcyclopentyl]amino}pyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 68291752
4-{[(1r,3s)-3-Amino-2,2,3-Trimethylcyclopentyl]amino}-6-Phenylpyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 117769575
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
N-(5-(2-(2,2-dimethylpyrrolidin-1-yl)ethylcarbamoyl)-2-methylpyridin-3-yl)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo(1,5-a)pyridine-3-carboxamide
CID 71283628
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91755097
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-fluoro-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769244
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(4-cyanophenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769309
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-cyano-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769339
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769392
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(2-methyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117809287
4-(Cyclopentylamino)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 50914031
5-(4-fluorophenyl)-N,10-dimethyl-14-methylsulfonyl-3,4,14-triazatricyclo[7.5.0.03,7]tetradeca-1,4,6,8-tetraene-6-carboxamide
CID 68063058

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 77463725) is 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is CCC1CN(S(C)(=O)=O)CCC1Nc1c(C(N)=O)cnn2cc(-c3cnn(CCC#N)c3)cc12.
What is the InChIKey of 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is YDBAZCZNEPOFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O3S/c1-3-15-13-29(34(2,32)33)8-5-19(15)27-21-18(22(24)31)11-26-30-14-16(9-20(21)30)17-10-25-28(12-17)7-4-6-23/h9-12,14-15,19,27H,3-5,7-8,13H2,1-2H3,(H2,24,31).
What are the key properties of 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?
6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-cyanoethyl)pyrazol-4-yl]-4-[(3-ethyl-1-methylsulfonylpiperidin-4-yl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 77463725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).