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

C30H29F3N8O3 — CID 154826037

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

2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 154826037) has the molecular formula C30H29F3N8O3 and a molecular weight of 606.61 g/mol. Its IUPAC name is 2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
• PubChem CID: 154826037
• Molecular Formula: C30H29F3N8O3
• Molecular Weight: 606.61 g/mol
• Exact Mass: 606.23
• IUPAC Name: 2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(N2CCN(C(=O)c3cccc(OC[C@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1
• InChI: InChI=1S/C30H29F3N8O3/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/h1-7,12,14-15,24-26,37H,8-11,16-18H2,(H,38,42)/t24?,25-,26?/m0/s1
• InChIKey: UYPWRDXWIAMZLP-JNLGVIEDSA-N
• XLogP: 2.43
• TPSA: 126.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.61
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile (CID 154826037) is 2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

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

The canonical SMILES for 2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N2CCN(C(=O)c3cccc(OC[C@H]4c5ccccc5CN4C4CNNC(=O)C4C(F)(F)F)c3)CC2)nc1.

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

The InChIKey is UYPWRDXWIAMZLP-JNLGVIEDSA-N. The full InChI is InChI=1S/C30H29F3N8O3/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/h1-7,12,14-15,24-26,37H,8-11,16-18H2,(H,38,42)/t24?,25-,26?/m0/s1.

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

2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 606.61 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[(1R)-2-[6-oxo-5-(trifluoromethyl)diazinan-4-yl]-1,3-dihydroisoindol-1-yl]methoxy]benzoyl]piperazin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154826037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).