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

C22H26N6O4S — CID 135307851

IUPAC7-[5-[(1,1-dioxothiolan-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)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N6O4S/c1-13(2)27-18-8-19(20-4-3-16-7-15(21(23)29)10-26-28(16)20)24-11-17(18)22(30)25-9-14-5-6-33(31,32)12-14/h3-4,7-8,10-11,13-14H,5-6,9,12H2,1-2H3,(H2,23,29)(H,24,27)(H,25,30)
InChIKeyUJUAGEIXGKZBLV-UHFFFAOYSA-N
MW470.56 g/mol
LogP1.48
Rot. Bonds7

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

7-[5-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 135307851) has the molecular formula C22H26N6O4S and a molecular weight of 470.56 g/mol. Its IUPAC name is 7-[5-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name7-[5-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID135307851
Molecular FormulaC22H26N6O4S
Molecular Weight470.56 g/mol
Exact Mass470.17
IUPAC Name7-[5-[(1,1-dioxothiolan-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)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C22H26N6O4S/c1-13(2)27-18-8-19(20-4-3-16-7-15(21(23)29)10-26-28(16)20)24-11-17(18)22(30)25-9-14-5-6-33(31,32)12-14/h3-4,7-8,10-11,13-14H,5-6,9,12H2,1-2H3,(H2,23,29)(H,24,27)(H,25,30)
InChIKeyUJUAGEIXGKZBLV-UHFFFAOYSA-N
XLogP1.48
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 51.48
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-(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
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-(methanesulfonamido)-2,2,3-trimethylcyclopentyl]amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 68358919
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
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-((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-((3-(methylsulfonyl)cyclo-hexyl)amino)nicotinamide
CID 135307973
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

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 7-[5-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 135307851) is 7-[5-[(1,1-dioxothiolan-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-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 7-[5-[(1,1-dioxothiolan-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)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 7-[5-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is UJUAGEIXGKZBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4S/c1-13(2)27-18-8-19(20-4-3-16-7-15(21(23)29)10-26-28(16)20)24-11-17(18)22(30)25-9-14-5-6-33(31,32)12-14/h3-4,7-8,10-11,13-14H,5-6,9,12H2,1-2H3,(H2,23,29)(H,24,27)(H,25,30).
What are the key properties of 7-[5-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
7-[5-[(1,1-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 470.56 g/mol, XLogP of 1.48, 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-dioxothiolan-3-yl)methylcarbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 135307851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).