3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

C24H26FN5O4 — CID 139414374

IUPAC3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1CO)c1cccc(F)c1
InChIInChI=1S/C24H26FN5O4/c25-17-5-1-3-16(11-17)20(12-22(32)33)29-24(34)19-13-27-30(21(19)14-31)10-8-18-7-6-15-4-2-9-26-23(15)28-18/h1,3,5-7,11,13,20,31H,2,4,8-10,12,14H2,(H,26,28)(H,29,34)(H,32,33)
InChIKeyWHTSJMGXRWZSLW-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.46
Rot. Bonds9

About 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid

3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 139414374) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID139414374
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1CO)c1cccc(F)c1
InChIInChI=1S/C24H26FN5O4/c25-17-5-1-3-16(11-17)20(12-22(32)33)29-24(34)19-13-27-30(21(19)14-31)10-8-18-7-6-15-4-2-9-26-23(15)28-18/h1,3,5-7,11,13,20,31H,2,4,8-10,12,14H2,(H,26,28)(H,29,34)(H,32,33)
InChIKeyWHTSJMGXRWZSLW-UHFFFAOYSA-N
XLogP2.46
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 139414396
(3S)-3-(3-bromo-5-tert-butylphenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414321
3-(3-fluorophenyl)-5-oxo-5-[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]hydrazinyl]pentanoic acid
CID 59988687
(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 139414293
(3S)-3-(3,5-dichlorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]triazole-4-carbonyl]amino]propanoic acid
CID 139414470
3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 159457964
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
(3S)-3-(3,5-dichlorophenyl)-3-[[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidine-3-carbonyl]amino]propanoic acid
CID 134500403
(2S)-2-(3-fluorophenyl)-3-[[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylamino]acetyl]amino]propanoic acid
CID 54303619
(3S)-3-(3-phenylphenyl)-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
CID 165121527
(3S)-3-(3-fluoro-4-phenylphenyl)-3-[[2-[(3S)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]propanoic acid
CID 10007574
(2S)-2-(3-fluorophenyl)-3-[[(3S)-3-(3-fluorophenyl)-3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-ylmethylamino)propanoyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 159842418

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 139414374) is 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cnn(CCc2ccc3c(n2)NCCC3)c1CO)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is WHTSJMGXRWZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4/c25-17-5-1-3-16(11-17)20(12-22(32)33)29-24(34)19-13-27-30(21(19)14-31)10-8-18-7-6-15-4-2-9-26-23(15)28-18/h1,3,5-7,11,13,20,31H,2,4,8-10,12,14H2,(H,26,28)(H,29,34)(H,32,33).
What are the key properties of 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 467.50 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-3-[[5-(hydroxymethyl)-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139414374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).