6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane

C22H27BrClFN4 — CID 163376093

IUPAC6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane
SMILESC1CCCCC1.CC.Nc1c(/C=N/c2cc(F)ccc2Cl)cnn2cc(Br)cc12
InChIInChI=1S/C14H9BrClFN4.C6H12.C2H6/c15-9-3-13-14(18)8(6-20-21(13)7-9)5-19-12-4-10(17)1-2-11(12)16;1-2-4-6-5-3-1;1-2/h1-7H,18H2;1-6H2;1-2H3/b19-5+;;
InChIKeyFUVOZPRMXRFSHW-NGONDPLUSA-N
MW481.84 g/mol
LogP7.59
Rot. Bonds2

About 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane

6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane (PubChem CID 163376093) has the molecular formula C22H27BrClFN4 and a molecular weight of 481.84 g/mol. Its IUPAC name is 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane.

Molecular Properties

Compound Name6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane
PubChem CID163376093
Molecular FormulaC22H27BrClFN4
Molecular Weight481.84 g/mol
Exact Mass480.11
IUPAC Name6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane
SMILESC1CCCCC1.CC.Nc1c(/C=N/c2cc(F)ccc2Cl)cnn2cc(Br)cc12
InChIInChI=1S/C14H9BrClFN4.C6H12.C2H6/c15-9-3-13-14(18)8(6-20-21(13)7-9)5-19-12-4-10(17)1-2-11(12)16;1-2-4-6-5-3-1;1-2/h1-7H,18H2;1-6H2;1-2H3/b19-5+;;
InChIKeyFUVOZPRMXRFSHW-NGONDPLUSA-N
XLogP7.59
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.84
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
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
3-bromo-5-chloro-6-fluoropyrazolo[1,5-a]pyridine
CID 130066078
2-[(2-chloro-5-fluorophenyl)iminomethyl]-6-ethoxyphenol
CID 135657485
N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
CID 163375494
5-chloro-6-fluoro-3-methylpyrazolo[1,5-a]pyridine
CID 169167608
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
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
2-[(2-chloro-4-fluorophenyl)iminomethyl]phenol
CID 135595437
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-(6-bromo-3-chloropyrazolo[1,5-a]pyridin-4-yl)oxy-1-(5-fluoro-2-pyridinyl)ethanone
CID 169267488

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane?
The IUPAC name of 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane (CID 163376093) is 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane.
What is the SMILES notation for 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane?
The canonical SMILES for 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane is C1CCCCC1.CC.Nc1c(/C=N/c2cc(F)ccc2Cl)cnn2cc(Br)cc12.
What is the InChIKey of 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane?
The InChIKey is FUVOZPRMXRFSHW-NGONDPLUSA-N. The full InChI is InChI=1S/C14H9BrClFN4.C6H12.C2H6/c15-9-3-13-14(18)8(6-20-21(13)7-9)5-19-12-4-10(17)1-2-11(12)16;1-2-4-6-5-3-1;1-2/h1-7H,18H2;1-6H2;1-2H3/b19-5+;;.
What are the key properties of 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane?
6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane has a molecular weight of 481.84 g/mol, XLogP of 7.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-chloro-5-fluorophenyl)iminomethyl]pyrrolo[1,2-b]pyridazin-4-amine;cyclohexane;ethane is sourced from PubChem (CID 163376093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).