N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide

C31H31ClF4N6O2 — CID 163375038

About N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide

N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 163375038) has the molecular formula C31H31ClF4N6O2 and a molecular weight of 631.07 g/mol. Its IUPAC name is N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

• Compound Name: N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
• PubChem CID: 163375038
• Molecular Formula: C31H31ClF4N6O2
• Molecular Weight: 631.07 g/mol
• Exact Mass: 630.21
• IUPAC Name: N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
• SMILES: COc1ccc(-c2cc3c(NC4CCC(N(C)C(=O)C(F)(F)F)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1
• InChI: InChI=1S/C31H31ClF4N6O2/c1-17-12-22(44-3)9-10-23(17)18-13-27-28(39-20-5-7-21(8-6-20)41(2)30(43)31(34,35)36)24(15-38-42(27)16-18)29(37)40-26-14-19(33)4-11-25(26)32/h4,9-16,20-21,39H,5-8H2,1-3H3,(H2,37,40)
• InChIKey: LYWPJWIHHOKOQW-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 97.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.07
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide?

The IUPAC name of N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide (CID 163375038) is N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide.

What is the SMILES notation for N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide?

The canonical SMILES for N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide is COc1ccc(-c2cc3c(NC4CCC(N(C)C(=O)C(F)(F)F)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c(C)c1.

What is the InChIKey of N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide?

The InChIKey is LYWPJWIHHOKOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF4N6O2/c1-17-12-22(44-3)9-10-23(17)18-13-27-28(39-20-5-7-21(8-6-20)41(2)30(43)31(34,35)36)24(15-38-42(27)16-18)29(37)40-26-14-19(33)4-11-25(26)32/h4,9-16,20-21,39H,5-8H2,1-3H3,(H2,37,40).

What are the key properties of N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide?

N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 631.07 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(4-methoxy-2-methylphenyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 163375038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).