2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid

C27H35F3N6O2 — CID 90847342

About 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid

2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid (PubChem CID 90847342) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid
• PubChem CID: 90847342
• Molecular Formula: C27H35F3N6O2
• Molecular Weight: 532.61 g/mol
• Exact Mass: 532.28
• IUPAC Name: 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid
• SMILES: CC(CC#N)(/C(N)=N/C1C2CC3CC1CC(CC(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C27H35F3N6O2/c1-25(4-5-31,36-8-6-35(7-9-36)21-3-2-20(16-33-21)27(28,29)30)24(32)34-23-18-10-17-11-19(23)14-26(12-17,13-18)15-22(37)38/h2-3,16-19,23H,4,6-15H2,1H3,(H2,32,34)(H,37,38)
• InChIKey: BRHGZAKVRRHYAF-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 118.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.61
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid?

The IUPAC name of 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid (CID 90847342) is 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid.

What is the SMILES notation for 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid?

The canonical SMILES for 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid is CC(CC#N)(/C(N)=N/C1C2CC3CC1CC(CC(=O)O)(C3)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid?

The InChIKey is BRHGZAKVRRHYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c1-25(4-5-31,36-8-6-35(7-9-36)21-3-2-20(16-33-21)27(28,29)30)24(32)34-23-18-10-17-11-19(23)14-26(12-17,13-18)15-22(37)38/h2-3,16-19,23H,4,6-15H2,1H3,(H2,32,34)(H,37,38).

What are the key properties of 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid?

2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid has a molecular weight of 532.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[1-amino-3-cyano-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetic acid is sourced from PubChem (CID 90847342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).