N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H28ClFN6 — CID 163375494

About N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375494) has the molecular formula C27H28ClFN6 and a molecular weight of 491.01 g/mol. Its IUPAC name is N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375494
• Molecular Formula: C27H28ClFN6
• Molecular Weight: 491.01 g/mol
• Exact Mass: 490.20
• IUPAC Name: N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cnccc1-c1cc2c(NC3CCCCC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
• InChI: InChI=1S/C27H28ClFN6/c1-2-17-14-31-11-10-21(17)18-12-25-26(33-20-6-4-3-5-7-20)22(15-32-35(25)16-18)27(30)34-24-13-19(29)8-9-23(24)28/h8-16,20,33H,2-7H2,1H3,(H2,30,34)
• InChIKey: QVZZTLZUHOEPMB-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 80.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.01
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375494) is N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cnccc1-c1cc2c(NC3CCCCC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.

What is the InChIKey of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is QVZZTLZUHOEPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6/c1-2-17-14-31-11-10-21(17)18-12-25-26(33-20-6-4-3-5-7-20)22(15-32-35(25)16-18)27(30)34-24-13-19(29)8-9-23(24)28/h8-16,20,33H,2-7H2,1H3,(H2,30,34).

What are the key properties of N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 491.01 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-5-fluorophenyl)-4-(cyclohexylamino)-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).