1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide

C41H50N11O3+ — CID 123757445

IUPAC1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCC(Nc1c(C(N)=O)c[n+](CC(C)(C)C(C)Nc2c(C(N)=O)cnn3cc(N4CC(c5ccccc5)CC4=O)cc23)n2cc(-n3cccn3)cc12)C(C)(C)C
InChIInChI=1S/C41H49N11O3/c1-25(40(3,4)5)46-37-32(39(43)55)23-48(52-22-30(18-34(37)52)50-15-11-14-44-50)24-41(6,7)26(2)47-36-31(38(42)54)19-45-51-21-29(17-33(36)51)49-20-28(16-35(49)53)27-12-9-8-10-13-27/h8-15,17-19,21-23,25-26,28H,16,20,24H2,1-7H3,(H5,42,43,45,47,54,55)/p+1
InChIKeyFPCQTYKXYNBXDY-UHFFFAOYSA-O
MW744.93 g/mol
LogP5.15
Rot. Bonds12

About 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide

1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123757445) has the molecular formula C41H50N11O3+ and a molecular weight of 744.93 g/mol. Its IUPAC name is 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123757445
Molecular FormulaC41H50N11O3+
Molecular Weight744.93 g/mol
Exact Mass744.41
IUPAC Name1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCC(Nc1c(C(N)=O)c[n+](CC(C)(C)C(C)Nc2c(C(N)=O)cnn3cc(N4CC(c5ccccc5)CC4=O)cc23)n2cc(-n3cccn3)cc12)C(C)(C)C
InChIInChI=1S/C41H49N11O3/c1-25(40(3,4)5)46-37-32(39(43)55)23-48(52-22-30(18-34(37)52)50-15-11-14-44-50)24-41(6,7)26(2)47-36-31(38(42)54)19-45-51-21-29(17-33(36)51)49-20-28(16-35(49)53)27-12-9-8-10-13-27/h8-15,17-19,21-23,25-26,28H,16,20,24H2,1-7H3,(H5,42,43,45,47,54,55)/p+1
InChIKeyFPCQTYKXYNBXDY-UHFFFAOYSA-O
XLogP5.15
TPSA173.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.93
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide with MolForge

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Related Compounds

4-{[(1r,3s)-3-Amino-2,2,3-Trimethylcyclopentyl]amino}-6-Phenylpyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 117769575
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958907
1-(4-benzoylpiperazin-1-yl)-2-[7-(triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958908
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazol-1-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 15958910
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(triazol-2-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958913
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-[7-(3-methylpyrazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 15958914
1H-Indazole-3-carboxamide, 1-(1-methylethyl)-N-((1-(2-(2-pyridinyl)ethyl)-4-piperidinyl)methyl)-, monohydrochloride
CID 21252903
N-[2-methyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylcarbamoyl]-3-pyridinyl]-6-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 71283495
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
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-pyridin-3-ylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91755097
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-(3-methylphenyl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 117769234

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123757445) is 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide is CC(Nc1c(C(N)=O)c[n+](CC(C)(C)C(C)Nc2c(C(N)=O)cnn3cc(N4CC(c5ccccc5)CC4=O)cc23)n2cc(-n3cccn3)cc12)C(C)(C)C.
What is the InChIKey of 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is FPCQTYKXYNBXDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H49N11O3/c1-25(40(3,4)5)46-37-32(39(43)55)23-48(52-22-30(18-34(37)52)50-15-11-14-44-50)24-41(6,7)26(2)47-36-31(38(42)54)19-45-51-21-29(17-33(36)51)49-20-28(16-35(49)53)27-12-9-8-10-13-27/h8-15,17-19,21-23,25-26,28H,16,20,24H2,1-7H3,(H5,42,43,45,47,54,55)/p+1.
What are the key properties of 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 744.93 g/mol, XLogP of 5.15, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-carbamoyl-6-(2-oxo-4-phenylpyrrolidin-1-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-pyrazol-1-ylpyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123757445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).