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

C20H22N6O4S — CID 138703966

IUPAC7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C(N)=O)cnn23)ncc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C20H22N6O4S/c1-11(2)24-16-6-17(18-4-3-14-5-12(19(21)27)7-23-26(14)18)22-8-15(16)20(28)25-13-9-31(29,30)10-13/h3-8,11,13H,9-10H2,1-2H3,(H2,21,27)(H,22,24)(H,25,28)
InChIKeyHEPRFKWRMQRLHF-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.84
Rot. Bonds6

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

7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 138703966) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID138703966
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)Nc1cc(-c2ccc3cc(C(N)=O)cnn23)ncc1C(=O)NC1CS(=O)(=O)C1
InChIInChI=1S/C20H22N6O4S/c1-11(2)24-16-6-17(18-4-3-14-5-12(19(21)27)7-23-26(14)18)22-8-15(16)20(28)25-13-9-31(29,30)10-13/h3-8,11,13H,9-10H2,1-2H3,(H2,21,27)(H,22,24)(H,25,28)
InChIKeyHEPRFKWRMQRLHF-UHFFFAOYSA-N
XLogP0.84
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(1,1-dihydroxythiolan-3-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 138703648
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[3-(2-oxopropyl)cyclobutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 162221154
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-(2-hydroxyspiro[3.3]heptan-6-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 138704198
ethyl 3-[[6-(3-carbamoylpyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]propanoate
CID 140896680
N-(3-amino-2,2-difluoropropyl)-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 135307763
N-(2-fluoro-3-hydroxy-3-methylbutyl)-4-(propan-2-ylamino)-6-pyrrolo[1,2-b]pyridazin-7-ylpyridine-3-carboxamide
CID 138703426
tert-butyl N-[3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-2,2-difluoropropyl]carbamate
CID 139316143
methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate
CID 139315953
6-[3-(2,3-dihydro-1H-tetrazol-5-yl)pyrrolo[1,2-b]pyridazin-7-yl]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 139316109
[4-[1-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]triazol-4-yl]cyclohexyl]carbamic acid
CID 146345399
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-methyl-4-[[3-(methylcarbamoyl)cyclobutyl]amino]pyridine-3-carboxamide
CID 138703669
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[4-[[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-1-yl]methyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 164568016

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 138703966) is 7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-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)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is CC(C)Nc1cc(-c2ccc3cc(C(N)=O)cnn23)ncc1C(=O)NC1CS(=O)(=O)C1.
What is the InChIKey of 7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is HEPRFKWRMQRLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-11(2)24-16-6-17(18-4-3-14-5-12(19(21)27)7-23-26(14)18)22-8-15(16)20(28)25-13-9-31(29,30)10-13/h3-8,11,13H,9-10H2,1-2H3,(H2,21,27)(H,22,24)(H,25,28).
What are the key properties of 7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide?
7-[5-[(1,1-dioxothietan-3-yl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 0.84, 6 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)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 138703966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).