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

C24H20BrClFN9 — CID 163375849

IUPAC6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN#Cc1ccc(N2CCC(Nc3c(/C(N)=N\c4cc(F)ccc4Cl)cnn4cc(Br)cc34)CC2)nn1
InChIInChI=1S/C24H20BrClFN9/c25-14-9-21-23(31-16-5-7-35(8-6-16)22-4-2-17(11-28)33-34-22)18(12-30-36(21)13-14)24(29)32-20-10-15(27)1-3-19(20)26/h1-4,9-10,12-13,16,31H,5-8H2,(H2,29,32)
InChIKeyDXQSWVLQIFFVQS-UHFFFAOYSA-N
MW568.84 g/mol
LogP4.67
Rot. Bonds5

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

6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375849) has the molecular formula C24H20BrClFN9 and a molecular weight of 568.84 g/mol. Its IUPAC name is 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375849
Molecular FormulaC24H20BrClFN9
Molecular Weight568.84 g/mol
Exact Mass567.07
IUPAC Name6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESN#Cc1ccc(N2CCC(Nc3c(/C(N)=N\c4cc(F)ccc4Cl)cnn4cc(Br)cc34)CC2)nn1
InChIInChI=1S/C24H20BrClFN9/c25-14-9-21-23(31-16-5-7-35(8-6-16)22-4-2-17(11-28)33-34-22)18(12-30-36(21)13-14)24(29)32-20-10-15(27)1-3-19(20)26/h1-4,9-10,12-13,16,31H,5-8H2,(H2,29,32)
InChIKeyDXQSWVLQIFFVQS-UHFFFAOYSA-N
XLogP4.67
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.84
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375849) is 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is N#Cc1ccc(N2CCC(Nc3c(/C(N)=N\c4cc(F)ccc4Cl)cnn4cc(Br)cc34)CC2)nn1.
What is the InChIKey of 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is DXQSWVLQIFFVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClFN9/c25-14-9-21-23(31-16-5-7-35(8-6-16)22-4-2-17(11-28)33-34-22)18(12-30-36(21)13-14)24(29)32-20-10-15(27)1-3-19(20)26/h1-4,9-10,12-13,16,31H,5-8H2,(H2,29,32).
What are the key properties of 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 568.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N'-(2-chloro-5-fluorophenyl)-4-[[1-(6-cyanopyridazin-3-yl)piperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).