3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one

C30H30F5N7O4 — CID 165393145

About 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one

3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one (PubChem CID 165393145) has the molecular formula C30H30F5N7O4 and a molecular weight of 647.61 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one.

Molecular Properties

• Compound Name: 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one
• PubChem CID: 165393145
• Molecular Formula: C30H30F5N7O4
• Molecular Weight: 647.61 g/mol
• Exact Mass: 647.23
• IUPAC Name: 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one
• SMILES: COc1ccc(Cn2ncc3c(c(C(F)F)cn3C(C)CO/C=C/C(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2=O)cc1
• InChI: InChI=1S/C30H30F5N7O4/c1-19(18-46-12-7-25(43)39-8-10-40(11-9-39)29-36-13-21(14-37-29)30(33,34)35)41-17-23(27(31)32)26-24(41)15-38-42(28(26)44)16-20-3-5-22(45-2)6-4-20/h3-7,12-15,17,19,27H,8-11,16,18H2,1-2H3/b12-7+
• InChIKey: PVSCQEVNFUGWQS-KPKJPENVSA-N
• XLogP: 4.44
• TPSA: 107.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one?

The IUPAC name of 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one (CID 165393145) is 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one.

What is the SMILES notation for 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one?

The canonical SMILES for 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one is COc1ccc(Cn2ncc3c(c(C(F)F)cn3C(C)CO/C=C/C(=O)N3CCN(c4ncc(C(F)(F)F)cn4)CC3)c2=O)cc1.

What is the InChIKey of 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one?

The InChIKey is PVSCQEVNFUGWQS-KPKJPENVSA-N. The full InChI is InChI=1S/C30H30F5N7O4/c1-19(18-46-12-7-25(43)39-8-10-40(11-9-39)29-36-13-21(14-37-29)30(33,34)35)41-17-23(27(31)32)26-24(41)15-38-42(28(26)44)16-20-3-5-22(45-2)6-4-20/h3-7,12-15,17,19,27H,8-11,16,18H2,1-2H3/b12-7+.

What are the key properties of 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one?

3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one has a molecular weight of 647.61 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(difluoromethyl)-5-[(4-methoxyphenyl)methyl]-1-[1-[(E)-3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]prop-1-enoxy]propan-2-yl]pyrrolo[2,3-d]pyridazin-4-one is sourced from PubChem (CID 165393145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).