N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

C20H19ClF3N5O3S — CID 134262286

IUPACN-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccsc1Cl)c1ccc2ccc(N3CC4CCC3CN4)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN5OS.C2HF3O2/c19-17-14(7-8-26-17)21-18(25)15-5-3-12-4-6-16(22-24(12)15)23-10-11-1-2-13(23)9-20-11;3-2(4,5)1(6)7/h3-8,11,13,20H,1-2,9-10H2,(H,21,25);(H,6,7)
InChIKeyZJERSLQYTZCTRK-UHFFFAOYSA-N
MW501.92 g/mol
LogP3.88
Rot. Bonds3

About N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134262286) has the molecular formula C20H19ClF3N5O3S and a molecular weight of 501.92 g/mol. Its IUPAC name is N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134262286
Molecular FormulaC20H19ClF3N5O3S
Molecular Weight501.92 g/mol
Exact Mass501.08
IUPAC NameN-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccsc1Cl)c1ccc2ccc(N3CC4CCC3CN4)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN5OS.C2HF3O2/c19-17-14(7-8-26-17)21-18(25)15-5-3-12-4-6-16(22-24(12)15)23-10-11-1-2-13(23)9-20-11;3-2(4,5)1(6)7/h3-8,11,13,20H,1-2,9-10H2,(H,21,25);(H,6,7)
InChIKeyZJERSLQYTZCTRK-UHFFFAOYSA-N
XLogP3.88
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;ethane;2-fluoro-2-methylpropane;methanol
CID 145153286
N-(4-bromothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263702
2-[[(1R,2R)-2-amino-3,3-difluorocyclohexyl]amino]-N-(2-chlorothiophen-3-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262231
N-(3-bromo-1-methylpyrazol-4-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541820
[(3-chloro-1-methylpyrazol-4-yl)amino]-[2-[(1S,4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrrolo[1,2-b]pyridazin-7-yl]methanol
CID 146274106
2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515367
N-(2-chlorophenyl)-2-[(4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;ethane;fluoromethane
CID 145153372
2-(3,6-diazabicyclo[3.2.1]octan-6-yl)-N-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 145153282
N-(2-bromothiophen-3-yl)-2-[(1R,4R)-2,5-diazabicyclo[2.2.2]octan-2-yl]thieno[2,3-b]pyrazine-7-carboxamide
CID 134263428
N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262242
N-(4-cyanothiophen-3-yl)-5-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 134263144
N-(3-bromo-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262275

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid (CID 134262286) is N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccsc1Cl)c1ccc2ccc(N3CC4CCC3CN4)nn12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZJERSLQYTZCTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5OS.C2HF3O2/c19-17-14(7-8-26-17)21-18(25)15-5-3-12-4-6-16(22-24(12)15)23-10-11-1-2-13(23)9-20-11;3-2(4,5)1(6)7/h3-8,11,13,20H,1-2,9-10H2,(H,21,25);(H,6,7).
What are the key properties of N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.92 g/mol, XLogP of 3.88, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorothiophen-3-yl)-2-(2,5-diazabicyclo[2.2.2]octan-2-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134262286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).