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

C32H37FN8O3 — CID 139467634

IUPAC(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1cncc(-c2ccncc2)n1
InChIInChI=1S/C32H37FN8O3/c33-25-18-27(20-35-19-25)44-17-16-41(14-2-1-5-26-7-6-24-4-3-11-37-31(24)38-26)15-10-28(32(42)43)39-30-22-36-21-29(40-30)23-8-12-34-13-9-23/h6-9,12-13,18-22,28H,1-5,10-11,14-17H2,(H,37,38)(H,39,40)(H,42,43)/t28-/m0/s1
InChIKeyFGCWHMNPHMJKDR-NDEPHWFRSA-N
MW600.70 g/mol
LogP4.48
Rot. Bonds16

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

(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (PubChem CID 139467634) has the molecular formula C32H37FN8O3 and a molecular weight of 600.70 g/mol. Its IUPAC name is (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
PubChem CID139467634
Molecular FormulaC32H37FN8O3
Molecular Weight600.70 g/mol
Exact Mass600.30
IUPAC Name(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1cncc(-c2ccncc2)n1
InChIInChI=1S/C32H37FN8O3/c33-25-18-27(20-35-19-25)44-17-16-41(14-2-1-5-26-7-6-24-4-3-11-37-31(24)38-26)15-10-28(32(42)43)39-30-22-36-21-29(40-30)23-8-12-34-13-9-23/h6-9,12-13,18-22,28H,1-5,10-11,14-17H2,(H,37,38)(H,39,40)(H,42,43)/t28-/m0/s1
InChIKeyFGCWHMNPHMJKDR-NDEPHWFRSA-N
XLogP4.48
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid (CID 139467634) is (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1cncc(-c2ccncc2)n1.
What is the InChIKey of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?
The InChIKey is FGCWHMNPHMJKDR-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H37FN8O3/c33-25-18-27(20-35-19-25)44-17-16-41(14-2-1-5-26-7-6-24-4-3-11-37-31(24)38-26)15-10-28(32(42)43)39-30-22-36-21-29(40-30)23-8-12-34-13-9-23/h6-9,12-13,18-22,28H,1-5,10-11,14-17H2,(H,37,38)(H,39,40)(H,42,43)/t28-/m0/s1.
What are the key properties of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid?
(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 600.70 g/mol, XLogP of 4.48, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-pyridin-4-ylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 139467634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).