6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C14H8BrCl2FN4 — CID 163375481

IUPAC6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN/C(=N\c1cc(F)ccc1Cl)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C14H8BrCl2FN4/c15-7-3-12-13(17)9(5-20-22(12)6-7)14(19)21-11-4-8(18)1-2-10(11)16/h1-6H,(H2,19,21)
InChIKeyUEBXNWQGFIVBKS-UHFFFAOYSA-N
MW402.05 g/mol
LogP4.58
Rot. Bonds2

About 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375481) has the molecular formula C14H8BrCl2FN4 and a molecular weight of 402.05 g/mol. Its IUPAC name is 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375481
Molecular FormulaC14H8BrCl2FN4
Molecular Weight402.05 g/mol
Exact Mass399.93
IUPAC Name6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN/C(=N\c1cc(F)ccc1Cl)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C14H8BrCl2FN4/c15-7-3-12-13(17)9(5-20-22(12)6-7)14(19)21-11-4-8(18)1-2-10(11)16/h1-6H,(H2,19,21)
InChIKeyUEBXNWQGFIVBKS-UHFFFAOYSA-N
XLogP4.58
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.05
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375198
6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[7-(cyanomethyl)-2-ethyl-1-azabicyclo[4.1.0]heptan-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide;ethane
CID 163375478
6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane
CID 163376093
4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375931
N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375494
tert-butyl N-[4-[[6-bromo-3-[N'-(2-ethyl-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163375828
4-[[(3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-N'-(2-chloro-5-fluorophenyl)-6-[2-ethyl-4-(methylamino)phenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 167079552
4-[(3-aminocyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375809
4-[(4-aminocyclohexyl)amino]-N'-(2-chloro-5-fluorophenyl)-6-[6-(1-hydroxy-2-methylpropan-2-yl)-3-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163374978
methyl 4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylbenzoate
CID 163374934
tert-butyl (2S)-2-[[[6-bromo-3-[N'-(2-chlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 163375117
1-[4-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-3-methylphenyl]-3-methylurea
CID 163375204

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375481) is 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is N/C(=N\c1cc(F)ccc1Cl)c1cnn2cc(Br)cc2c1Cl.
What is the InChIKey of 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is UEBXNWQGFIVBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrCl2FN4/c15-7-3-12-13(17)9(5-20-22(12)6-7)14(19)21-11-4-8(18)1-2-10(11)16/h1-6H,(H2,19,21).
What are the key properties of 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 402.05 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).