N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

C19H19BrF3N5O3S — CID 134262242

IUPACN-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cscc1Br)c1ccc2ccc(N3CCCNCC3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18BrN5OS.C2HF3O2/c18-13-10-25-11-14(13)20-17(24)15-4-2-12-3-5-16(21-23(12)15)22-8-1-6-19-7-9-22;3-2(4,5)1(6)7/h2-5,10-11,19H,1,6-9H2,(H,20,24);(H,6,7)
InChIKeyCYGJHHXEKSPLPV-UHFFFAOYSA-N
MW534.36 g/mol
LogP3.84
Rot. Bonds3

About N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid

N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 134262242) has the molecular formula C19H19BrF3N5O3S and a molecular weight of 534.36 g/mol. Its IUPAC name is N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID134262242
Molecular FormulaC19H19BrF3N5O3S
Molecular Weight534.36 g/mol
Exact Mass533.03
IUPAC NameN-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cscc1Br)c1ccc2ccc(N3CCCNCC3)nn12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18BrN5OS.C2HF3O2/c18-13-10-25-11-14(13)20-17(24)15-4-2-12-3-5-16(21-23(12)15)22-8-1-6-19-7-9-22;3-2(4,5)1(6)7/h2-5,10-11,19H,1,6-9H2,(H,20,24);(H,6,7)
InChIKeyCYGJHHXEKSPLPV-UHFFFAOYSA-N
XLogP3.84
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.36
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-(1,4-diazepan-1-yl)-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262278
N-(3-cyano-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134262217
2-(1,4-diazepan-1-yl)-N-[2-(trifluoromethyl)thiophen-3-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515367
2-(1,4-diazepan-1-yl)-N-[3-(difluoromethyl)-1-methylpyrazol-4-yl]pyrrolo[1,2-b]pyridazine-7-carboxamide
CID 122515382
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-(2-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122515137
N-(4-bromothiophen-3-yl)-5-(1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516671
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
N-(3-chloro-1-methylpyrazol-4-yl)-2-(1,4-diazepan-1-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;1-fluoropropan-2-one
CID 145153385
2-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(4-bromothiophen-3-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 122541859
N-(2-cyanophenyl)-2-(5,8-diazaspiro[2.6]nonan-8-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 134263612

Frequently Asked Questions

What is the IUPAC name of N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cscc1Br)c1ccc2ccc(N3CCCNCC3)nn12.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CYGJHHXEKSPLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5OS.C2HF3O2/c18-13-10-25-11-14(13)20-17(24)15-4-2-12-3-5-16(21-23(12)15)22-8-1-6-19-7-9-22;3-2(4,5)1(6)7/h2-5,10-11,19H,1,6-9H2,(H,20,24);(H,6,7).
What are the key properties of N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid?
N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 534.36 g/mol, XLogP of 3.84, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromothiophen-3-yl)-2-(1,4-diazepan-1-yl)pyrrolo[1,2-b]pyridazine-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134262242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).