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

C29H36F3N7O3 — CID 139481183

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

(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 139481183) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
• PubChem CID: 139481183
• Molecular Formula: C29H36F3N7O3
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.28
• IUPAC Name: (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid
• SMILES: Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2cc(C(F)(F)F)ncn2)C(=O)O)cn1
• InChI: InChI=1S/C29H36F3N7O3/c1-20-7-10-23(18-34-20)42-16-15-39(13-3-2-6-22-9-8-21-5-4-12-33-27(21)37-22)14-11-24(28(40)41)38-26-17-25(29(30,31)32)35-19-36-26/h7-10,17-19,24H,2-6,11-16H2,1H3,(H,33,37)(H,40,41)(H,35,36,38)/t24-/m0/s1
• InChIKey: KQBXBQRRMNEFNB-DEOSSOPVSA-N
• XLogP: 4.61
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	4.61
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 (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid?

The IUPAC name of (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid (CID 139481183) is (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2cc(C(F)(F)F)ncn2)C(=O)O)cn1.

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

The InChIKey is KQBXBQRRMNEFNB-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H36F3N7O3/c1-20-7-10-23(18-34-20)42-16-15-39(13-3-2-6-22-9-8-21-5-4-12-33-27(21)37-22)14-11-24(28(40)41)38-26-17-25(29(30,31)32)35-19-36-26/h7-10,17-19,24H,2-6,11-16H2,1H3,(H,33,37)(H,40,41)(H,35,36,38)/t24-/m0/s1.

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

(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 587.65 g/mol, XLogP of 4.61, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 139481183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).