2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal

C26H27F2N5O4 — CID 170581430

About 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal

2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal (PubChem CID 170581430) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal.

Molecular Properties

• Compound Name: 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal
• PubChem CID: 170581430
• Molecular Formula: C26H27F2N5O4
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal
• SMILES: CC(C)C(C=O)c1cc(OCCN2CC(n3cc(C(F)F)c4nnc(-c5ccccc5O)cc43)C2)no1
• InChI: InChI=1S/C26H27F2N5O4/c1-15(2)19(14-34)23-10-24(31-37-23)36-8-7-32-11-16(12-32)33-13-18(26(27)28)25-21(33)9-20(29-30-25)17-5-3-4-6-22(17)35/h3-6,9-10,13-16,19,26,35H,7-8,11-12H2,1-2H3
• InChIKey: XGLGHVLVNQYXON-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal?

The IUPAC name of 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal (CID 170581430) is 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal.

What is the SMILES notation for 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal?

The canonical SMILES for 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal is CC(C)C(C=O)c1cc(OCCN2CC(n3cc(C(F)F)c4nnc(-c5ccccc5O)cc43)C2)no1.

What is the InChIKey of 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal?

The InChIKey is XGLGHVLVNQYXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-15(2)19(14-34)23-10-24(31-37-23)36-8-7-32-11-16(12-32)33-13-18(26(27)28)25-21(33)9-20(29-30-25)17-5-3-4-6-22(17)35/h3-6,9-10,13-16,19,26,35H,7-8,11-12H2,1-2H3.

What are the key properties of 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal?

2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal has a molecular weight of 511.53 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[3-[7-(difluoromethyl)-3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]azetidin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanal is sourced from PubChem (CID 170581430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).