N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide

C30H33ClFN7O — CID 163374933

About N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide

N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide (PubChem CID 163374933) has the molecular formula C30H33ClFN7O and a molecular weight of 562.09 g/mol. Its IUPAC name is N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide
• PubChem CID: 163374933
• Molecular Formula: C30H33ClFN7O
• Molecular Weight: 562.09 g/mol
• Exact Mass: 561.24
• IUPAC Name: N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(C)c(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c1
• InChI: InChI=1S/C30H33ClFN7O/c1-17-3-4-19(14-35-18(2)40)11-24(17)20-12-28-29(37-23-8-6-22(33)7-9-23)25(15-36-39(28)16-20)30(34)38-27-13-21(32)5-10-26(27)31/h3-5,10-13,15-16,22-23,37H,6-9,14,33H2,1-2H3,(H2,34,38)(H,35,40)
• InChIKey: YHYJWEFIPKPPFR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 122.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.09
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
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-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide?

The IUPAC name of N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide (CID 163374933) is N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide.

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

The canonical SMILES for N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide is CC(=O)NCc1ccc(C)c(-c2cc3c(NC4CCC(N)CC4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)c1.

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

The InChIKey is YHYJWEFIPKPPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN7O/c1-17-3-4-19(14-35-18(2)40)11-24(17)20-12-28-29(37-23-8-6-22(33)7-9-23)25(15-36-39(28)16-20)30(34)38-27-13-21(32)5-10-26(27)31/h3-5,10-13,15-16,22-23,37H,6-9,14,33H2,1-2H3,(H2,34,38)(H,35,40).

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

N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide has a molecular weight of 562.09 g/mol, XLogP of 5.46, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(4-aminocyclohexyl)amino]-3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]pyrrolo[1,2-b]pyridazin-6-yl]-4-methylphenyl]methyl]acetamide is sourced from PubChem (CID 163374933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).