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

C14H7BrCl2F2N4 — CID 163375198

IUPAC6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN/C(=N\c1c(Cl)ccc(F)c1F)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C14H7BrCl2F2N4/c15-6-3-10-11(17)7(4-21-23(10)5-6)14(20)22-13-8(16)1-2-9(18)12(13)19/h1-5H,(H2,20,22)
InChIKeyUYCMBOBHJRXRQZ-UHFFFAOYSA-N
MW420.04 g/mol
LogP4.72
Rot. Bonds2

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

6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375198) has the molecular formula C14H7BrCl2F2N4 and a molecular weight of 420.04 g/mol. Its IUPAC name is 6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375198
Molecular FormulaC14H7BrCl2F2N4
Molecular Weight420.04 g/mol
Exact Mass417.92
IUPAC Name6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN/C(=N\c1c(Cl)ccc(F)c1F)c1cnn2cc(Br)cc2c1Cl
InChIInChI=1S/C14H7BrCl2F2N4/c15-6-3-10-11(17)7(4-21-23(10)5-6)14(20)22-13-8(16)1-2-9(18)12(13)19/h1-5H,(H2,20,22)
InChIKeyUYCMBOBHJRXRQZ-UHFFFAOYSA-N
XLogP4.72
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.04
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375481
tert-butyl N-[4-[[6-bromo-3-[N'-(2,6-dichlorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
CID 163375860
6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane
CID 163376093
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
3-bromo-5-chloro-6-fluoropyrazolo[1,5-a]pyridine
CID 130066078
4-[(4-aminocyclohexyl)amino]-N'-(2,6-dichlorophenyl)-6-methylpyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375896
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-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylidenehydrazine
CID 91514959
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
2-(4-bromopyrazol-1-yl)-4-chloro-N'-hydroxybenzenecarboximidamide
CID 55182153
N'-amino-2-bromo-3,4-difluorobenzenecarboximidamide
CID 107539610
5-chloro-6-fluoro-3-methylpyrazolo[1,5-a]pyridine
CID 169167608

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375198) is 6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is N/C(=N\c1c(Cl)ccc(F)c1F)c1cnn2cc(Br)cc2c1Cl.
What is the InChIKey of 6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is UYCMBOBHJRXRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrCl2F2N4/c15-6-3-10-11(17)7(4-21-23(10)5-6)14(20)22-13-8(16)1-2-9(18)12(13)19/h1-5H,(H2,20,22).
What are the key properties of 6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-4-chloro-N'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 420.04 g/mol, XLogP of 4.72, 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'-(6-chloro-2,3-difluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).