6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile

C28H30F3N7O3 — CID 153358153

About 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 153358153) has the molecular formula C28H30F3N7O3 and a molecular weight of 569.59 g/mol. Its IUPAC name is 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 153358153
• Molecular Formula: C28H30F3N7O3
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.24
• IUPAC Name: 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(O)CCCOC[C@@H]3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C28H30F3N7O3/c29-28(30,31)26-22(16-34-35-27(26)40)38-17-20-4-1-2-5-21(20)23(38)18-41-13-3-6-25(39)37-11-9-36(10-12-37)24-8-7-19(14-32)15-33-24/h1-2,4-5,7-8,15-16,23,25,39H,3,6,9-13,17-18H2,(H,35,40)/t23-,25?/m1/s1
• InChIKey: YGZWKEQUDHCFDS-XQZUBTRRSA-N
• XLogP: 3.05
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 153358153) is 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(O)CCCOC[C@@H]3c4ccccc4CN3c3cn[nH]c(=O)c3C(F)(F)F)CC2)nc1.

What is the InChIKey of 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is YGZWKEQUDHCFDS-XQZUBTRRSA-N. The full InChI is InChI=1S/C28H30F3N7O3/c29-28(30,31)26-22(16-34-35-27(26)40)38-17-20-4-1-2-5-21(20)23(38)18-41-13-3-6-25(39)37-11-9-36(10-12-37)24-8-7-19(14-32)15-33-24/h1-2,4-5,7-8,15-16,23,25,39H,3,6,9-13,17-18H2,(H,35,40)/t23-,25?/m1/s1.

What are the key properties of 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile?

6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 569.59 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-hydroxy-4-[[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]butyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 153358153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).