N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

C23H25F6N7O3 — CID 165392584

About N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide

N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (PubChem CID 165392584) has the molecular formula C23H25F6N7O3 and a molecular weight of 561.49 g/mol. Its IUPAC name is N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
• PubChem CID: 165392584
• Molecular Formula: C23H25F6N7O3
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
• SMILES: CC(COCC(=O)N(C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1cc(C(F)(F)F)c2c(=O)[nH]ncc21
• InChI: InChI=1S/C23H25F6N7O3/c1-13(36-10-16(23(27,28)29)19-17(36)9-32-33-20(19)38)11-39-12-18(37)34(2)15-3-5-35(6-4-15)21-30-7-14(8-31-21)22(24,25)26/h7-10,13,15H,3-6,11-12H2,1-2H3,(H,33,38)
• InChIKey: SRVJNAZJZNWASY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

The IUPAC name of N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide (CID 165392584) is N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

The canonical SMILES for N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is CC(COCC(=O)N(C)C1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1cc(C(F)(F)F)c2c(=O)[nH]ncc21.

What is the InChIKey of N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

The InChIKey is SRVJNAZJZNWASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6N7O3/c1-13(36-10-16(23(27,28)29)19-17(36)9-32-33-20(19)38)11-39-12-18(37)34(2)15-3-5-35(6-4-15)21-30-7-14(8-31-21)22(24,25)26/h7-10,13,15H,3-6,11-12H2,1-2H3,(H,33,38).

What are the key properties of N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide?

N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide has a molecular weight of 561.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-2-[2-[4-oxo-3-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyridazin-1-yl]propoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 165392584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).