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

C22H26ClFN6 — CID 163374874

IUPAC4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC1(N)CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cccc23)C1(C)C
InChIInChI=1S/C22H26ClFN6/c1-21(2)18(8-9-22(21,3)26)29-19-14(12-27-30-10-4-5-17(19)30)20(25)28-16-11-13(24)6-7-15(16)23/h4-7,10-12,18,29H,8-9,26H2,1-3H3,(H2,25,28)
InChIKeyVMVPPJHHPDINAH-UHFFFAOYSA-N
MW428.94 g/mol
LogP4.48
Rot. Bonds4

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

4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374874) has the molecular formula C22H26ClFN6 and a molecular weight of 428.94 g/mol. Its IUPAC name is 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound Name4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163374874
Molecular FormulaC22H26ClFN6
Molecular Weight428.94 g/mol
Exact Mass428.19
IUPAC Name4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCC1(N)CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cccc23)C1(C)C
InChIInChI=1S/C22H26ClFN6/c1-21(2)18(8-9-22(21,3)26)29-19-14(12-27-30-10-4-5-17(19)30)20(25)28-16-11-13(24)6-7-15(16)23/h4-7,10-12,18,29H,8-9,26H2,1-3H3,(H2,25,28)
InChIKeyVMVPPJHHPDINAH-UHFFFAOYSA-N
XLogP4.48
TPSA93.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374874) is 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CC1(N)CCC(Nc2c(/C(N)=N/c3cc(F)ccc3Cl)cnn3cccc23)C1(C)C.
What is the InChIKey of 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is VMVPPJHHPDINAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6/c1-21(2)18(8-9-22(21,3)26)29-19-14(12-27-30-10-4-5-17(19)30)20(25)28-16-11-13(24)6-7-15(16)23/h4-7,10-12,18,29H,8-9,26H2,1-3H3,(H2,25,28).
What are the key properties of 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?
4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 428.94 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2,3-trimethylcyclopentyl)amino]-N'-(2-chloro-5-fluorophenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).