4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

C28H37F3N8O2 — CID 156690222

About 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid

4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (PubChem CID 156690222) has the molecular formula C28H37F3N8O2 and a molecular weight of 574.65 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
• PubChem CID: 156690222
• Molecular Formula: C28H37F3N8O2
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.30
• IUPAC Name: 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid
• SMILES: Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2ncc(C(F)(F)F)cn2)C(=O)O)n1
• InChI: InChI=1S/C28H37F3N8O2/c1-19-16-20(2)39(37-19)15-14-38(12-4-3-7-23-9-8-21-6-5-11-32-25(21)35-23)13-10-24(26(40)41)36-27-33-17-22(18-34-27)28(29,30)31/h8-9,16-18,24H,3-7,10-15H2,1-2H3,(H,32,35)(H,40,41)(H,33,34,36)
• InChIKey: SRLGTDUDLFCDAO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 121.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

The IUPAC name of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid (CID 156690222) is 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid.

What is the SMILES notation for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

The canonical SMILES for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is Cc1cc(C)n(CCN(CCCCc2ccc3c(n2)NCCC3)CCC(Nc2ncc(C(F)(F)F)cn2)C(=O)O)n1.

What is the InChIKey of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

The InChIKey is SRLGTDUDLFCDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N8O2/c1-19-16-20(2)39(37-19)15-14-38(12-4-3-7-23-9-8-21-6-5-11-32-25(21)35-23)13-10-24(26(40)41)36-27-33-17-22(18-34-27)28(29,30)31/h8-9,16-18,24H,3-7,10-15H2,1-2H3,(H,32,35)(H,40,41)(H,33,34,36).

What are the key properties of 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid?

4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid has a molecular weight of 574.65 g/mol, XLogP of 4.34, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(3,5-dimethylpyrazol-1-yl)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]butanoic acid is sourced from PubChem (CID 156690222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).