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

C31H37ClF3N5O2 — CID 10100164

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;hydrochloride

5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride (PubChem CID 10100164) has the molecular formula C31H37ClF3N5O2 and a molecular weight of 604.12 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;hydrochloride.

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;hydrochloride
• PubChem CID: 10100164
• Molecular Formula: C31H37ClF3N5O2
• Molecular Weight: 604.12 g/mol
• Exact Mass: 603.26
• 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;hydrochloride
• SMILES: CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccn(C)n1)CCCC2.Cl
• InChI: InChI=1S/C31H36F3N5O2.ClH/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);1H
• InChIKey: OOFFJIXYULMUJD-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.12
LogP ≤ 5	6.90
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;hydrochloride?

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;hydrochloride (CID 10100164) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride is CCN(CCCCC(=O)O)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ccn(C)n1)CCCC2.Cl.

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;hydrochloride?

The InChIKey is OOFFJIXYULMUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N5O2.ClH/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);1H.

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;hydrochloride?

5-[[3-[[[3-cyano-5-(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid;hydrochloride has a molecular weight of 604.12 g/mol, XLogP of 6.90, 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;hydrochloride is sourced from PubChem (CID 10100164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).