4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid

C29H43F3N6O3 — CID 176962926

IUPAC4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid
SMILESCC/C=C(/NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC)C(=O)O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C29H43F3N6O3/c1-4-9-24(23-20-37(3)36-26(23)29(30,31)32)35-25(28(39)40)14-17-38(18-19-41-5-2)16-7-6-11-22-13-12-21-10-8-15-33-27(21)34-22/h9,12-13,20,25,35H,4-8,10-11,14-19H2,1-3H3,(H,33,34)(H,39,40)/b24-9+
InChIKeyAFSCORGOZAGJIB-PGGKNCGUSA-N
MW580.70 g/mol
LogP4.74
Rot. Bonds17

About 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid

4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid (PubChem CID 176962926) has the molecular formula C29H43F3N6O3 and a molecular weight of 580.70 g/mol. Its IUPAC name is 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid
PubChem CID176962926
Molecular FormulaC29H43F3N6O3
Molecular Weight580.70 g/mol
Exact Mass580.33
IUPAC Name4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid
SMILESCC/C=C(/NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC)C(=O)O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C29H43F3N6O3/c1-4-9-24(23-20-37(3)36-26(23)29(30,31)32)35-25(28(39)40)14-17-38(18-19-41-5-2)16-7-6-11-22-13-12-21-10-8-15-33-27(21)34-22/h9,12-13,20,25,35H,4-8,10-11,14-19H2,1-3H3,(H,33,34)(H,39,40)/b24-9+
InChIKeyAFSCORGOZAGJIB-PGGKNCGUSA-N
XLogP4.74
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.70
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid?
The IUPAC name of 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid (CID 176962926) is 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid.
What is the SMILES notation for 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid?
The canonical SMILES for 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid is CC/C=C(/NC(CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC)C(=O)O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid?
The InChIKey is AFSCORGOZAGJIB-PGGKNCGUSA-N. The full InChI is InChI=1S/C29H43F3N6O3/c1-4-9-24(23-20-37(3)36-26(23)29(30,31)32)35-25(28(39)40)14-17-38(18-19-41-5-2)16-7-6-11-22-13-12-21-10-8-15-33-27(21)34-22/h9,12-13,20,25,35H,4-8,10-11,14-19H2,1-3H3,(H,33,34)(H,39,40)/b24-9+.
What are the key properties of 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid?
4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid has a molecular weight of 580.70 g/mol, XLogP of 4.74, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[(E)-1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]but-1-enyl]amino]butanoic acid is sourced from PubChem (CID 176962926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).