N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide

C28H34F3N5O4 — CID 86299842

About N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide

N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide (PubChem CID 86299842) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
• PubChem CID: 86299842
• Molecular Formula: C28H34F3N5O4
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.26
• IUPAC Name: N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide
• SMILES: COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)c(C(C)C2CCN(C(=O)CC(F)(F)F)CC2)n2nc(C)ccc12
• InChI: InChI=1S/C28H34F3N5O4/c1-15-6-7-21-24(27(39)32-14-20-22(40-5)12-16(2)33-26(20)38)18(4)25(36(21)34-15)17(3)19-8-10-35(11-9-19)23(37)13-28(29,30)31/h6-7,12,17,19H,8-11,13-14H2,1-5H3,(H,32,39)(H,33,38)
• InChIKey: UURWDQJAKSODBK-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 108.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide?

The IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide (CID 86299842) is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide.

What is the SMILES notation for N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide?

The canonical SMILES for N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)c(C(C)C2CCN(C(=O)CC(F)(F)F)CC2)n2nc(C)ccc12.

What is the InChIKey of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide?

The InChIKey is UURWDQJAKSODBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-15-6-7-21-24(27(39)32-14-20-22(40-5)12-16(2)33-26(20)38)18(4)25(36(21)34-15)17(3)19-8-10-35(11-9-19)23(37)13-28(29,30)31/h6-7,12,17,19H,8-11,13-14H2,1-5H3,(H,32,39)(H,33,38).

What are the key properties of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide?

N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide has a molecular weight of 561.61 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2,6-dimethyl-7-[1-[1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]ethyl]pyrrolo[1,2-b]pyridazine-5-carboxamide is sourced from PubChem (CID 86299842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).