5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid

C31H36F3N5O2 — CID 10100165

About 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid

5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid (PubChem CID 10100165) has the molecular formula C31H36F3N5O2 and a molecular weight of 567.66 g/mol. Its IUPAC name is 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
• PubChem CID: 10100165
• Molecular Formula: C31H36F3N5O2
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.28
• IUPAC Name: 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
• SMILES: CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccn(C)n1)CCCC2
• InChI: InChI=1S/C31H36F3N5O2/c1-3-38(12-7-6-10-30(40)41)28-18-25-9-5-4-8-24(25)17-26(28)21-39(29-11-13-37(2)36-29)20-23-14-22(19-35)15-27(16-23)31(32,33)34/h11,13-18H,3-10,12,20-21H2,1-2H3,(H,40,41)
• InChIKey: PWCGRTCUFFWQRQ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?

The IUPAC name of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid (CID 10100165) is 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid.

What is the SMILES notation for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?

The canonical SMILES for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid is CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccn(C)n1)CCCC2.

What is the InChIKey of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?

The InChIKey is PWCGRTCUFFWQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O2/c1-3-38(12-7-6-10-30(40)41)28-18-25-9-5-4-8-24(25)17-26(28)21-39(29-11-13-37(2)36-29)20-23-14-22(19-35)15-27(16-23)31(32,33)34/h11,13-18H,3-10,12,20-21H2,1-2H3,(H,40,41).

What are the key properties of 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid?

5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid has a molecular weight of 567.66 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid is sourced from PubChem (CID 10100165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).