N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

C27H27ClFN5O3 — CID 163374851

About N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163374851) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163374851
• Molecular Formula: C27H27ClFN5O3
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.18
• IUPAC Name: N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: COc1cc(F)c(-c2cc3c(NC4CCCC4)c(/C(N)=N/c4ccc(O)cc4Cl)cnn3c2)cc1OC
• InChI: InChI=1S/C27H27ClFN5O3/c1-36-24-11-18(21(29)12-25(24)37-2)15-9-23-26(32-16-5-3-4-6-16)19(13-31-34(23)14-15)27(30)33-22-8-7-17(35)10-20(22)28/h7-14,16,32,35H,3-6H2,1-2H3,(H2,30,33)
• InChIKey: VWFUPNBCRZSFPQ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 106.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163374851) is N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is COc1cc(F)c(-c2cc3c(NC4CCCC4)c(/C(N)=N/c4ccc(O)cc4Cl)cnn3c2)cc1OC.

What is the InChIKey of N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is VWFUPNBCRZSFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-36-24-11-18(21(29)12-25(24)37-2)15-9-23-26(32-16-5-3-4-6-16)19(13-31-34(23)14-15)27(30)33-22-8-7-17(35)10-20(22)28/h7-14,16,32,35H,3-6H2,1-2H3,(H2,30,33).

What are the key properties of N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide?

N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 524.00 g/mol, XLogP of 5.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(2-chloro-4-hydroxyphenyl)-4-(cyclopentylamino)-6-(2-fluoro-4,5-dimethoxyphenyl)pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163374851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).