3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile

C32H26F2N4O4 — CID 66602391

About 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile

3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile (PubChem CID 66602391) has the molecular formula C32H26F2N4O4 and a molecular weight of 568.58 g/mol. Its IUPAC name is 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile
• PubChem CID: 66602391
• Molecular Formula: C32H26F2N4O4
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.19
• IUPAC Name: 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1cccc(Cc2c(-c3ccc(OC(F)F)c(OC4CC4)c3)n(COCc3ccccc3)c3cn[nH]c(=O)c23)c1
• InChI: InChI=1S/C32H26F2N4O4/c33-32(34)42-27-12-9-23(15-28(27)41-24-10-11-24)30-25(14-21-7-4-8-22(13-21)16-35)29-26(17-36-37-31(29)39)38(30)19-40-18-20-5-2-1-3-6-20/h1-9,12-13,15,17,24,32H,10-11,14,18-19H2,(H,37,39)
• InChIKey: HXAYDVCAOXMDRJ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 102.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile?

The IUPAC name of 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile (CID 66602391) is 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile is N#Cc1cccc(Cc2c(-c3ccc(OC(F)F)c(OC4CC4)c3)n(COCc3ccccc3)c3cn[nH]c(=O)c23)c1.

What is the InChIKey of 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile?

The InChIKey is HXAYDVCAOXMDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N4O4/c33-32(34)42-27-12-9-23(15-28(27)41-24-10-11-24)30-25(14-21-7-4-8-22(13-21)16-35)29-26(17-36-37-31(29)39)38(30)19-40-18-20-5-2-1-3-6-20/h1-9,12-13,15,17,24,32H,10-11,14,18-19H2,(H,37,39).

What are the key properties of 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile?

3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile has a molecular weight of 568.58 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-4-oxo-1-(phenylmethoxymethyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 66602391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).