tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate

C30H33ClFN7O3 — CID 163375051

About tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate

tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate (PubChem CID 163375051) has the molecular formula C30H33ClFN7O3 and a molecular weight of 594.09 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate
• PubChem CID: 163375051
• Molecular Formula: C30H33ClFN7O3
• Molecular Weight: 594.09 g/mol
• Exact Mass: 593.23
• IUPAC Name: tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate
• SMILES: COc1cc(C)c(-c2cc3c(NC4CC(NC(=O)OC(C)(C)C)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1
• InChI: InChI=1S/C30H33ClFN7O3/c1-16-8-26(41-5)34-13-21(16)17-9-25-27(36-19-11-20(12-19)37-29(40)42-30(2,3)4)22(14-35-39(25)15-17)28(33)38-24-10-18(32)6-7-23(24)31/h6-10,13-15,19-20,36H,11-12H2,1-5H3,(H2,33,38)(H,37,40)
• InChIKey: IIKGWIMZGWWLBW-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 128.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.09
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate (CID 163375051) is tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate is COc1cc(C)c(-c2cc3c(NC4CC(NC(=O)OC(C)(C)C)C4)c(/C(N)=N/c4cc(F)ccc4Cl)cnn3c2)cn1.

What is the InChIKey of tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate?

The InChIKey is IIKGWIMZGWWLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN7O3/c1-16-8-26(41-5)34-13-21(16)17-9-25-27(36-19-11-20(12-19)37-29(40)42-30(2,3)4)22(14-35-39(25)15-17)28(33)38-24-10-18(32)6-7-23(24)31/h6-10,13-15,19-20,36H,11-12H2,1-5H3,(H2,33,38)(H,37,40).

What are the key properties of tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate?

tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate has a molecular weight of 594.09 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(6-methoxy-4-methyl-3-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclobutyl]carbamate is sourced from PubChem (CID 163375051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).