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

C28H34ClN5O4 — CID 134512872

IUPAC3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OCc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnn1CCc1ccc2c(n1)NCCC2
InChIInChI=1S/C28H34ClN5O4/c1-28(2,3)38-17-24-22(27(37)33-23(15-25(35)36)19-6-4-8-20(29)14-19)16-31-34(24)13-11-21-10-9-18-7-5-12-30-26(18)32-21/h4,6,8-10,14,16,23H,5,7,11-13,15,17H2,1-3H3,(H,30,32)(H,33,37)(H,35,36)
InChIKeyYDRSLOJYWVGKJO-UHFFFAOYSA-N
MW540.06 g/mol
LogP4.79
Rot. Bonds10

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

3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 134512872) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
PubChem CID134512872
Molecular FormulaC28H34ClN5O4
Molecular Weight540.06 g/mol
Exact Mass539.23
IUPAC Name3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OCc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnn1CCc1ccc2c(n1)NCCC2
InChIInChI=1S/C28H34ClN5O4/c1-28(2,3)38-17-24-22(27(37)33-23(15-25(35)36)19-6-4-8-20(29)14-19)16-31-34(24)13-11-21-10-9-18-7-5-12-30-26(18)32-21/h4,6,8-10,14,16,23H,5,7,11-13,15,17H2,1-3H3,(H,30,32)(H,33,37)(H,35,36)
InChIKeyYDRSLOJYWVGKJO-UHFFFAOYSA-N
XLogP4.79
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-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-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 134512872) is 3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-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-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-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-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is CC(C)(C)OCc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnn1CCc1ccc2c(n1)NCCC2.
What is the InChIKey of 3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
The InChIKey is YDRSLOJYWVGKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN5O4/c1-28(2,3)38-17-24-22(27(37)33-23(15-25(35)36)19-6-4-8-20(29)14-19)16-31-34(24)13-11-21-10-9-18-7-5-12-30-26(18)32-21/h4,6,8-10,14,16,23H,5,7,11-13,15,17H2,1-3H3,(H,30,32)(H,33,37)(H,35,36).
What are the key properties of 3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid?
3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 540.06 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3-[[5-[(2-methylpropan-2-yl)oxymethyl]-1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 134512872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).