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

C21H24N6O3S — CID 138704648

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C21H24N6O3S/c1-14(2)26-18-10-19(20-6-5-16-9-15(11-22)12-25-27(16)20)24-13-17(18)21(28)23-7-4-8-31(3,29)30/h5-6,9-10,12-14H,4,7-8H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyUSBJTEWMRCNCKC-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.25
Rot. Bonds8

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 138704648) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID138704648
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C21H24N6O3S/c1-14(2)26-18-10-19(20-6-5-16-9-15(11-22)12-25-27(16)20)24-13-17(18)21(28)23-7-4-8-31(3,29)30/h5-6,9-10,12-14H,4,7-8H2,1-3H3,(H,23,28)(H,24,26)
InChIKeyUSBJTEWMRCNCKC-UHFFFAOYSA-N
XLogP2.25
TPSA129.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Edecesertib
CID 147817927
N-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 44222483
N-[[5-(1-propan-2-ylpyrazol-4-yl)sulfonyl-2-pyridinyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 118160922
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
CID 135307776
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide (CID 138704648) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C#N)cnn23)ncc1C(=O)NCCCS(C)(=O)=O.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is USBJTEWMRCNCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-14(2)26-18-10-19(20-6-5-16-9-15(11-22)12-25-27(16)20)24-13-17(18)21(28)23-7-4-8-31(3,29)30/h5-6,9-10,12-14H,4,7-8H2,1-3H3,(H,23,28)(H,24,26).
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 2.25, 8 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-(3-methylsulfonylpropyl)-4-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138704648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).