2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile

C30H25F3N8O3 — CID 146231772

About 2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile

2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 146231772) has the molecular formula C30H25F3N8O3 and a molecular weight of 602.58 g/mol. Its IUPAC name is 2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
• PubChem CID: 146231772
• Molecular Formula: C30H25F3N8O3
• Molecular Weight: 602.58 g/mol
• Exact Mass: 602.20
• IUPAC Name: 2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(N2CCN(C(=O)c3cccc(OCC4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1
• InChI: InChI=1S/C30H25F3N8O3/c31-30(32,33)26-24(16-37-38-27(26)42)41-17-21-4-1-2-7-23(21)25(41)18-44-22-6-3-5-20(12-22)28(43)39-8-10-40(11-9-39)29-35-14-19(13-34)15-36-29/h1-7,12,14-16,25H,8-11,17-18H2,(H,38,42)
• InChIKey: RRJZDGKSTRXNQK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 131.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile (CID 146231772) is 2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N2CCN(C(=O)c3cccc(OCC4c5ccccc5CN4c4cn[nH]c(=O)c4C(F)(F)F)c3)CC2)nc1.

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

The InChIKey is RRJZDGKSTRXNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N8O3/c31-30(32,33)26-24(16-37-38-27(26)42)41-17-21-4-1-2-7-23(21)25(41)18-44-22-6-3-5-20(12-22)28(43)39-8-10-40(11-9-39)29-35-14-19(13-34)15-36-29/h1-7,12,14-16,25H,8-11,17-18H2,(H,38,42).

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

2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 602.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 146231772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).