5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C28H36F3N7O2 — CID 154826100

About 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154826100) has the molecular formula C28H36F3N7O2 and a molecular weight of 559.64 g/mol. Its IUPAC name is 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

• Compound Name: 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
• PubChem CID: 154826100
• Molecular Formula: C28H36F3N7O2
• Molecular Weight: 559.64 g/mol
• Exact Mass: 559.29
• IUPAC Name: 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
• SMILES: Cc1ccc(N2CCN(C(=O)CCN(C)C[C@@H]3c4ccccc4CN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1
• InChI: InChI=1S/C28H36F3N7O2/c1-19-7-8-24(32-15-19)36-11-13-37(14-12-36)25(39)9-10-35(2)18-23-21-6-4-3-5-20(21)17-38(23)22-16-33-34-27(40)26(22)28(29,30)31/h3-8,15,22-23,26,33H,9-14,16-18H2,1-2H3,(H,34,40)/t22?,23-,26?/m1/s1
• InChIKey: OKJUCDLRJWJHFC-VVCJCJSVSA-N
• XLogP: 2.10
• TPSA: 84.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.64
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

The IUPAC name of 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154826100) is 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

What is the SMILES notation for 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

The canonical SMILES for 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is Cc1ccc(N2CCN(C(=O)CCN(C)C[C@@H]3c4ccccc4CN3C3CNNC(=O)C3C(F)(F)F)CC2)nc1.

What is the InChIKey of 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

The InChIKey is OKJUCDLRJWJHFC-VVCJCJSVSA-N. The full InChI is InChI=1S/C28H36F3N7O2/c1-19-7-8-24(32-15-19)36-11-13-37(14-12-36)25(39)9-10-35(2)18-23-21-6-4-3-5-20(21)17-38(23)22-16-33-34-27(40)26(22)28(29,30)31/h3-8,15,22-23,26,33H,9-14,16-18H2,1-2H3,(H,34,40)/t22?,23-,26?/m1/s1.

What are the key properties of 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?

5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 559.64 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1S)-1-[[methyl-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-3-oxopropyl]amino]methyl]-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154826100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).