6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

C20H22N6O3S — CID 138704695

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C20H22N6O3S/c1-13(2)25-17-9-18(19-5-4-15-8-14(10-21)11-24-26(15)19)23-12-16(17)20(27)22-6-7-30(3,28)29/h4-5,8-9,11-13H,6-7H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyRUWLYQVOIVJKHI-UHFFFAOYSA-N
MW426.50 g/mol
LogP1.86
Rot. Bonds7

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 138704695) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID138704695
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C20H22N6O3S/c1-13(2)25-17-9-18(19-5-4-15-8-14(10-21)11-24-26(15)19)23-12-16(17)20(27)22-6-7-30(3,28)29/h4-5,8-9,11-13H,6-7H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyRUWLYQVOIVJKHI-UHFFFAOYSA-N
XLogP1.86
TPSA129.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Edecesertib
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6-(1-(2-cyanoethyl)-1H-pyrazol-4-yl)-4-(((3R,4R)-3-ethyl-1-(methylsulfonyl)piperidin-4-yl)amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68290784
4-[[(1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentyl]amino]-6-(6-cyano-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358684
4-[[(3S,4S)-1-(2-cyanoacetyl)-4-methylpyrrolidin-3-yl]amino]-6-(2-fluoro-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937374
4-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-ethylpyrrolidin-3-yl]amino]-6-(6-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937377
US10618903, Example 193
CID 124157904
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-((5-oxopyrrolidin-3-yl)amino)nicotinamide
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6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-((2-(hydroxymethyl)cyclo-propyl)amino)nicotinamide
CID 135307842
(R)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-4-((5-(difluoromethyl)pyridin-3-yl)amino)-N-(2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 135307870
(R)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(pyridin-3-ylamino)nicotinamide
CID 135307895
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CID 135307935

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 138704695) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCS(C)(=O)=O.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is RUWLYQVOIVJKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-13(2)25-17-9-18(19-5-4-15-8-14(10-21)11-24-26(15)19)23-12-16(17)20(27)22-6-7-30(3,28)29/h4-5,8-9,11-13H,6-7H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 426.50 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-methylsulfonylethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138704695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).