7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine

C19H19BrClF2N3S — CID 178113919

IUPAC7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine
SMILESCc1c(C2CCC(F)(F)CC2)c(Br)n2nc(Cl)cc(NCc3cccs3)c12
InChIInChI=1S/C19H19BrClF2N3S/c1-11-16(12-4-6-19(22,23)7-5-12)18(20)26-17(11)14(9-15(21)25-26)24-10-13-3-2-8-27-13/h2-3,8-9,12,24H,4-7,10H2,1H3
InChIKeyKINVHEIJMNCSPV-UHFFFAOYSA-N
MW474.80 g/mol
LogP7.03
Rot. Bonds4

About 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine

7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine (PubChem CID 178113919) has the molecular formula C19H19BrClF2N3S and a molecular weight of 474.80 g/mol. Its IUPAC name is 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine.

Molecular Properties

Compound Name7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine
PubChem CID178113919
Molecular FormulaC19H19BrClF2N3S
Molecular Weight474.80 g/mol
Exact Mass473.01
IUPAC Name7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine
SMILESCc1c(C2CCC(F)(F)CC2)c(Br)n2nc(Cl)cc(NCc3cccs3)c12
InChIInChI=1S/C19H19BrClF2N3S/c1-11-16(12-4-6-19(22,23)7-5-12)18(20)26-17(11)14(9-15(21)25-26)24-10-13-3-2-8-27-13/h2-3,8-9,12,24H,4-7,10H2,1H3
InChIKeyKINVHEIJMNCSPV-UHFFFAOYSA-N
XLogP7.03
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.80
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine?
The IUPAC name of 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine (CID 178113919) is 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine.
What is the SMILES notation for 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine?
The canonical SMILES for 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine is Cc1c(C2CCC(F)(F)CC2)c(Br)n2nc(Cl)cc(NCc3cccs3)c12.
What is the InChIKey of 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine?
The InChIKey is KINVHEIJMNCSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClF2N3S/c1-11-16(12-4-6-19(22,23)7-5-12)18(20)26-17(11)14(9-15(21)25-26)24-10-13-3-2-8-27-13/h2-3,8-9,12,24H,4-7,10H2,1H3.
What are the key properties of 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine?
7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine has a molecular weight of 474.80 g/mol, XLogP of 7.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-6-(4,4-difluorocyclohexyl)-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[1,2-b]pyridazin-4-amine is sourced from PubChem (CID 178113919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).