3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile

C25H25N5O — CID 166548687

About 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 166548687) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile
• PubChem CID: 166548687
• Molecular Formula: C25H25N5O
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.21
• IUPAC Name: 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile
• SMILES: C=C(/C=c1/c(N[C@H](C)c2cccc(C#N)c2C)nnc(C)/c1=C/C)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C25H25N5O/c1-6-21-18(5)29-30-25(23(21)12-15(2)20-10-11-24(31)27-14-20)28-17(4)22-9-7-8-19(13-26)16(22)3/h6-12,14,17H,2H2,1,3-5H3,(H,27,31)(H,28,30)/b21-6-,23-12+/t17-/m1/s1
• InChIKey: IFCSRYWOUQLXHB-NNTVINIZSA-N
• XLogP: 3.12
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile?

The IUPAC name of 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile (CID 166548687) is 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile.

What is the SMILES notation for 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile?

The canonical SMILES for 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile is C=C(/C=c1/c(N[C@H](C)c2cccc(C#N)c2C)nnc(C)/c1=C/C)c1ccc(=O)[nH]c1.

What is the InChIKey of 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile?

The InChIKey is IFCSRYWOUQLXHB-NNTVINIZSA-N. The full InChI is InChI=1S/C25H25N5O/c1-6-21-18(5)29-30-25(23(21)12-15(2)20-10-11-24(31)27-14-20)28-17(4)22-9-7-8-19(13-26)16(22)3/h6-12,14,17H,2H2,1,3-5H3,(H,27,31)(H,28,30)/b21-6-,23-12+/t17-/m1/s1.

What are the key properties of 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile?

3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 411.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[(4E,5E)-5-ethylidene-6-methyl-4-[2-(6-oxo-1H-pyridin-3-yl)prop-2-enylidene]pyridazin-3-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 166548687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).