6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C29H28F3N7O3 — CID 146218423

About 6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146218423) has the molecular formula C29H28F3N7O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is 6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 146218423
• Molecular Formula: C29H28F3N7O3
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.22
• IUPAC Name: 6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(N2CCN(C(=O)C[C@H]3CC[C@@H]([C@@H]4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)O3)CC2)nc1
• InChI: InChI=1S/C29H28F3N7O3/c30-29(31,32)26-22(16-35-36-28(26)41)39-17-19-3-1-2-4-21(19)27(39)23-7-6-20(42-23)13-25(40)38-11-9-37(10-12-38)24-8-5-18(14-33)15-34-24/h1-5,8,15-16,20,23,27H,6-7,9-13,17H2,(H,36,41)/t20-,23+,27+/m1/s1
• InChIKey: SHBOZOZKAKFZBQ-CGHRXAFASA-N
• XLogP: 3.40
• TPSA: 118.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146218423) is 6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2CCN(C(=O)C[C@H]3CC[C@@H]([C@@H]4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)O3)CC2)nc1.

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

The InChIKey is SHBOZOZKAKFZBQ-CGHRXAFASA-N. The full InChI is InChI=1S/C29H28F3N7O3/c30-29(31,32)26-22(16-35-36-28(26)41)39-17-19-3-1-2-4-21(19)27(39)23-7-6-20(42-23)13-25(40)38-11-9-37(10-12-38)24-8-5-18(14-33)15-34-24/h1-5,8,15-16,20,23,27H,6-7,9-13,17H2,(H,36,41)/t20-,23+,27+/m1/s1.

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

6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 579.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[(2R,5S)-5-[(1S)-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146218423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).