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

C32H37ClFN7O2 — CID 163375271

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

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163375271) has the molecular formula C32H37ClFN7O2 and a molecular weight of 606.15 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• PubChem CID: 163375271
• Molecular Formula: C32H37ClFN7O2
• Molecular Weight: 606.15 g/mol
• Exact Mass: 605.27
• IUPAC Name: tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate
• SMILES: CCc1cnccc1-c1cc2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1
• InChI: InChI=1S/C32H37ClFN7O2/c1-5-19-16-36-13-12-24(19)20-14-28-29(38-22-7-9-23(10-8-22)39-31(42)43-32(2,3)4)25(17-37-41(28)18-20)30(35)40-27-15-21(34)6-11-26(27)33/h6,11-18,22-23,38H,5,7-10H2,1-4H3,(H2,35,40)(H,39,42)
• InChIKey: JBJALYPDUJDKLC-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 118.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.15
LogP ≤ 5	7.04
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 tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate (CID 163375271) is tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is CCc1cnccc1-c1cc2c(NC3CCC(NC(=O)OC(C)(C)C)CC3)c(/C(N)=N/c3cc(F)ccc3Cl)cnn2c1.

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

The InChIKey is JBJALYPDUJDKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClFN7O2/c1-5-19-16-36-13-12-24(19)20-14-28-29(38-22-7-9-23(10-8-22)39-31(42)43-32(2,3)4)25(17-37-41(28)18-20)30(35)40-27-15-21(34)6-11-26(27)33/h6,11-18,22-23,38H,5,7-10H2,1-4H3,(H2,35,40)(H,39,42).

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

tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 606.15 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[N'-(2-chloro-5-fluorophenyl)carbamimidoyl]-6-(3-ethyl-4-pyridinyl)pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163375271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).