(4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C34H33ClF5N7O5 — CID 162543708

About (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

(4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 162543708) has the molecular formula C34H33ClF5N7O5 and a molecular weight of 750.12 g/mol. Its IUPAC name is (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 162543708
• Molecular Formula: C34H33ClF5N7O5
• Molecular Weight: 750.12 g/mol
• Exact Mass: 749.22
• IUPAC Name: (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@]12CCCN1N(CC1=CC=C(OCCN3CCOCC3)C(F)C1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ncnc(C#N)c1Cl)=C2O
• InChI: InChI=1S/C34H33ClF5N7O5/c1-33-7-2-8-47(33)46(17-19-3-6-24(28(37)27(19)36)52-14-11-45-9-12-51-13-10-45)32(50)25(30(33)48)31(49)44-22-5-4-20(34(38,39)40)15-21(22)29-26(35)23(16-41)42-18-43-29/h3-6,15,18,27-28,48H,2,7-14,17H2,1H3,(H,44,49)/t27?,28?,33-/m1/s1
• InChIKey: DKCMUWZVQFUEGK-YXOJATPKSA-N
• XLogP: 4.90
• TPSA: 144.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.12
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 162543708) is (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@]12CCCN1N(CC1=CC=C(OCCN3CCOCC3)C(F)C1F)C(=O)C(C(=O)Nc1ccc(C(F)(F)F)cc1-c1ncnc(C#N)c1Cl)=C2O.

What is the InChIKey of (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is DKCMUWZVQFUEGK-YXOJATPKSA-N. The full InChI is InChI=1S/C34H33ClF5N7O5/c1-33-7-2-8-47(33)46(17-19-3-6-24(28(37)27(19)36)52-14-11-45-9-12-51-13-10-45)32(50)25(30(33)48)31(49)44-22-5-4-20(34(38,39)40)15-21(22)29-26(35)23(16-41)42-18-43-29/h3-6,15,18,27-28,48H,2,7-14,17H2,1H3,(H,44,49)/t27?,28?,33-/m1/s1.

What are the key properties of (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

(4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 750.12 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-N-[2-(5-chloro-6-cyanopyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-1-[[5,6-difluoro-4-(2-morpholin-4-ylethoxy)cyclohexa-1,3-dien-1-yl]methyl]-4-hydroxy-4a-methyl-2-oxo-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 162543708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).