3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide

C28H23F3N8O3 — CID 146218337

About 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide

3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide (PubChem CID 146218337) has the molecular formula C28H23F3N8O3 and a molecular weight of 576.54 g/mol. Its IUPAC name is 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide.

Molecular Properties

• Compound Name: 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide
• PubChem CID: 146218337
• Molecular Formula: C28H23F3N8O3
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.18
• IUPAC Name: 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide
• SMILES: N#Cc1ccc(NCCC(=O)Nc2cncc(OCC3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)c2)nc1
• InChI: InChI=1S/C28H23F3N8O3/c29-28(30,31)26-22(14-36-38-27(26)41)39-15-18-3-1-2-4-21(18)23(39)16-42-20-9-19(12-33-13-20)37-25(40)7-8-34-24-6-5-17(10-32)11-35-24/h1-6,9,11-14,23H,7-8,15-16H2,(H,34,35)(H,37,40)(H,38,41)
• InChIKey: GXTLYQQVVITDQO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 148.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide?

The IUPAC name of 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide (CID 146218337) is 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide.

What is the SMILES notation for 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide?

The canonical SMILES for 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide is N#Cc1ccc(NCCC(=O)Nc2cncc(OCC3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)c2)nc1.

What is the InChIKey of 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide?

The InChIKey is GXTLYQQVVITDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N8O3/c29-28(30,31)26-22(14-36-38-27(26)41)39-15-18-3-1-2-4-21(18)23(39)16-42-20-9-19(12-33-13-20)37-25(40)7-8-34-24-6-5-17(10-32)11-35-24/h1-6,9,11-14,23H,7-8,15-16H2,(H,34,35)(H,37,40)(H,38,41).

What are the key properties of 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide?

3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide has a molecular weight of 576.54 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-cyano-2-pyridinyl)amino]-N-[5-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]-3-pyridinyl]propanamide is sourced from PubChem (CID 146218337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).