7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

C21H24N6O4S — CID 138703529

IUPAC7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C(N)=O)cnn23)ncc1C(=O)NCC1CS(=O)(=O)C1
InChIInChI=1S/C21H24N6O4S/c1-12(2)26-17-6-18(19-4-3-15-5-14(20(22)28)8-25-27(15)19)23-9-16(17)21(29)24-7-13-10-32(30,31)11-13/h3-6,8-9,12-13H,7,10-11H2,1-2H3,(H2,22,28)(H,23,26)(H,24,29)
InChIKeyLWCNHWKXIVUTFK-UHFFFAOYSA-N
MW456.53 g/mol
LogP1.09
Rot. Bonds7

About 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide

7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 138703529) has the molecular formula C21H24N6O4S and a molecular weight of 456.53 g/mol. Its IUPAC name is 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID138703529
Molecular FormulaC21H24N6O4S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C(N)=O)cnn23)ncc1C(=O)NCC1CS(=O)(=O)C1
InChIInChI=1S/C21H24N6O4S/c1-12(2)26-17-6-18(19-4-3-15-5-14(20(22)28)8-25-27(15)19)23-9-16(17)21(29)24-7-13-10-32(30,31)11-13/h3-6,8-9,12-13H,7,10-11H2,1-2H3,(H2,22,28)(H,23,26)(H,24,29)
InChIKeyLWCNHWKXIVUTFK-UHFFFAOYSA-N
XLogP1.09
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-N-[1-(2-methylsulfonyl-4-pyridinyl)butyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 45138759
N-[3-[4-(2-methylsulfanylphenyl)piperazin-1-yl]propyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 44222483
1-(4-fluorophenyl)-N-[(5-methylsulfonyl-3-pyridinyl)methyl]pyrazolo[5,4-c]pyridine-4-carboxamide
CID 59278235
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-[[(3S,4S)-4-ethyl-1-methylsulfonylpyrrolidin-3-yl]amino]-6-[1-(2-methylpropyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937378
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-((3-(methylsulfonyl)cyclo-hexyl)amino)nicotinamide
CID 135307973
4-(((1r,3R)-3-(acetamidomethyl) cyclobutyl)amino)-6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)nicotinamide
CID 138703411
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-(((1r,4R)-4-(methylsulfonamido)cyclo-hexyl)amino)nicotinamide
CID 138703469
6-(3-cyanopyrrolo[1,2-b] pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-(((1r,3R)-3-((3-methylbutanamido) methyl)cyclobutyl) amino)nicotinamide
CID 138703524
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-((R)-2-fluoro-3-hydroxy-3-methylbutyl)-4-(((1r,3R)-3-(propionamidomethyl) cyclobutyl)amino)nicotin-amide
CID 138703554
N-(3-amino-4,4,4-trifluoro-3-methylbutyl)-6-(3-cyano-pyrrolo[1,2-b]pyridazin-7-yl)-4-(isopropylamino) nicotinamide
CID 138703615

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 138703529) is 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C(N)=O)cnn23)ncc1C(=O)NCC1CS(=O)(=O)C1.
What is the InChIKey of 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is LWCNHWKXIVUTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S/c1-12(2)26-17-6-18(19-4-3-15-5-14(20(22)28)8-25-27(15)19)23-9-16(17)21(29)24-7-13-10-32(30,31)11-13/h3-6,8-9,12-13H,7,10-11H2,1-2H3,(H2,22,28)(H,23,26)(H,24,29).
What are the key properties of 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 456.53 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(1,1-dioxothietan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 138703529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).