(4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

C29H25F6N5O3 — CID 118637089

About (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide

(4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 118637089) has the molecular formula C29H25F6N5O3 and a molecular weight of 605.54 g/mol. Its IUPAC name is (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 118637089
• Molecular Formula: C29H25F6N5O3
• Molecular Weight: 605.54 g/mol
• Exact Mass: 605.19
• IUPAC Name: (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cc1ccccc1CN1C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)[C@@]2(C)CCCN12
• InChI: InChI=1S/C29H25F6N5O3/c1-16-6-3-4-7-17(16)14-39-26(43)23(24(41)27(2)10-5-11-40(27)39)25(42)38-20-9-8-18(28(30,31)32)12-19(20)21-13-22(29(33,34)35)37-15-36-21/h3-4,6-9,12-13,15,41H,5,10-11,14H2,1-2H3,(H,38,42)/t27-/m1/s1
• InChIKey: DLQRINBYMTXKTF-HHHXNRCGSA-N
• XLogP: 6.05
• TPSA: 98.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 118637089) is (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is Cc1ccccc1CN1C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)=C(O)[C@@]2(C)CCCN12.

What is the InChIKey of (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is DLQRINBYMTXKTF-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H25F6N5O3/c1-16-6-3-4-7-17(16)14-39-26(43)23(24(41)27(2)10-5-11-40(27)39)25(42)38-20-9-8-18(28(30,31)32)12-19(20)21-13-22(29(33,34)35)37-15-36-21/h3-4,6-9,12-13,15,41H,5,10-11,14H2,1-2H3,(H,38,42)/t27-/m1/s1.

What are the key properties of (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide?

(4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 605.54 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-4-hydroxy-4a-methyl-1-[(2-methylphenyl)methyl]-2-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 118637089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).