1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide

C40H46F3N10O4+ — CID 123758025

IUPAC1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCc1cccn(-c2cc3c(NC(C)C(C)(C)C)c(C(N)=O)c[n+](CC(C)(C)C(C)Nc4c(C(N)=O)cnn5cc(-n6cccc(C(F)(F)F)c6=O)cc45)n3c2)c1=O
InChIInChI=1S/C40H45F3N10O4/c1-22-11-9-13-50(36(22)56)26-16-31-33(47-23(2)38(4,5)6)28(35(45)55)20-49(53(31)19-26)21-39(7,8)24(3)48-32-27(34(44)54)17-46-52-18-25(15-30(32)52)51-14-10-12-29(37(51)57)40(41,42)43/h9-20,23-24H,21H2,1-8H3,(H5,44,45,46,48,54,55)/p+1
InChIKeyXYCUQIRKTXFNED-UHFFFAOYSA-O
MW787.87 g/mol
LogP5.07
Rot. Bonds11

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

1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide (PubChem CID 123758025) has the molecular formula C40H46F3N10O4+ and a molecular weight of 787.87 g/mol. Its IUPAC name is 1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
PubChem CID123758025
Molecular FormulaC40H46F3N10O4+
Molecular Weight787.87 g/mol
Exact Mass787.37
IUPAC Name1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide
SMILESCc1cccn(-c2cc3c(NC(C)C(C)(C)C)c(C(N)=O)c[n+](CC(C)(C)C(C)Nc4c(C(N)=O)cnn5cc(-n6cccc(C(F)(F)F)c6=O)cc45)n3c2)c1=O
InChIInChI=1S/C40H45F3N10O4/c1-22-11-9-13-50(36(22)56)26-16-31-33(47-23(2)38(4,5)6)28(35(45)55)20-49(53(31)19-26)21-39(7,8)24(3)48-32-27(34(44)54)17-46-52-18-25(15-30(32)52)51-14-10-12-29(37(51)57)40(41,42)43/h9-20,23-24H,21H2,1-8H3,(H5,44,45,46,48,54,55)/p+1
InChIKeyXYCUQIRKTXFNED-UHFFFAOYSA-O
XLogP5.07
TPSA179.83 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.87
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

4-{[(1r,2s)-2-Fluoro-2-Methylcyclopentyl]amino}pyrrolo[1,2-B]pyridazine-3-Carboxamide
CID 68291752
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
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
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
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The IUPAC name of 1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide (CID 123758025) is 1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The canonical SMILES for 1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide is Cc1cccn(-c2cc3c(NC(C)C(C)(C)C)c(C(N)=O)c[n+](CC(C)(C)C(C)Nc4c(C(N)=O)cnn5cc(-n6cccc(C(F)(F)F)c6=O)cc45)n3c2)c1=O.
What is the InChIKey of 1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
The InChIKey is XYCUQIRKTXFNED-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H45F3N10O4/c1-22-11-9-13-50(36(22)56)26-16-31-33(47-23(2)38(4,5)6)28(35(45)55)20-49(53(31)19-26)21-39(7,8)24(3)48-32-27(34(44)54)17-46-52-18-25(15-30(32)52)51-14-10-12-29(37(51)57)40(41,42)43/h9-20,23-24H,21H2,1-8H3,(H5,44,45,46,48,54,55)/p+1.
What are the key properties of 1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide?
1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide has a molecular weight of 787.87 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-carbamoyl-6-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]-2,2-dimethylbutyl]-4-(3,3-dimethylbutan-2-ylamino)-6-(3-methyl-2-oxo-1-pyridinyl)pyrrolo[1,2-b]pyridazin-1-ium-3-carboxamide is sourced from PubChem (CID 123758025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).