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

C31H38FN5O2 — CID 70842893

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

5-[[3-[[[3-cyano-5-(fluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid (PubChem CID 70842893) has the molecular formula C31H38FN5O2 and a molecular weight of 531.68 g/mol. Its IUPAC name is 5-[[3-[[[3-cyano-5-(fluoromethyl)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-(fluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid
• PubChem CID: 70842893
• Molecular Formula: C31H38FN5O2
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.30
• IUPAC Name: 5-[[3-[[[3-cyano-5-(fluoromethyl)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(CF)c1)c1ccn(C)n1)CCCC2
• InChI: InChI=1S/C31H38FN5O2/c1-3-36(12-7-6-10-31(38)39)29-18-27-9-5-4-8-26(27)17-28(29)22-37(30-11-13-35(2)34-30)21-25-15-23(19-32)14-24(16-25)20-33/h11,13-18H,3-10,12,19,21-22H2,1-2H3,(H,38,39)
• InChIKey: QSJMYMJZAMNQPR-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 85.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.93
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-(fluoromethyl)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-(fluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid (CID 70842893) is 5-[[3-[[[3-cyano-5-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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(CF)c1)c1ccn(C)n1)CCCC2.

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

The InChIKey is QSJMYMJZAMNQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O2/c1-3-36(12-7-6-10-31(38)39)29-18-27-9-5-4-8-26(27)17-28(29)22-37(30-11-13-35(2)34-30)21-25-15-23(19-32)14-24(16-25)20-33/h11,13-18H,3-10,12,19,21-22H2,1-2H3,(H,38,39).

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

5-[[3-[[[3-cyano-5-(fluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid has a molecular weight of 531.68 g/mol, XLogP of 5.93, 13 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-(fluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]pentanoic acid is sourced from PubChem (CID 70842893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).