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

C28H33Cl2N5O4 — CID 139414306

IUPAC3-(3,4-dichlorophenyl)-3-[[3-[(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)OCc1nn(CCc2ccc3c(n2)NCCC3)cc1C(=O)NC(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H33Cl2N5O4/c1-28(2,3)39-16-24-20(27(38)33-23(14-25(36)37)18-7-9-21(29)22(30)13-18)15-35(34-24)12-10-19-8-6-17-5-4-11-31-26(17)32-19/h6-9,13,15,23H,4-5,10-12,14,16H2,1-3H3,(H,31,32)(H,33,38)(H,36,37)
InChIKeyQBWPYAOUZPZGFA-UHFFFAOYSA-N
MW574.51 g/mol
LogP5.45
Rot. Bonds10

About 3-(3,4-dichlorophenyl)-3-[[3-[(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-(3,4-dichlorophenyl)-3-[[3-[(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 139414306) has the molecular formula C28H33Cl2N5O4 and a molecular weight of 574.51 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-[[3-[(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-(3,4-dichlorophenyl)-3-[[3-[(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 CID139414306
Molecular FormulaC28H33Cl2N5O4
Molecular Weight574.51 g/mol
Exact Mass573.19
IUPAC Name3-(3,4-dichlorophenyl)-3-[[3-[(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)OCc1nn(CCc2ccc3c(n2)NCCC3)cc1C(=O)NC(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C28H33Cl2N5O4/c1-28(2,3)39-16-24-20(27(38)33-23(14-25(36)37)18-7-9-21(29)22(30)13-18)15-35(34-24)12-10-19-8-6-17-5-4-11-31-26(17)32-19/h6-9,13,15,23H,4-5,10-12,14,16H2,1-3H3,(H,31,32)(H,33,38)(H,36,37)
InChIKeyQBWPYAOUZPZGFA-UHFFFAOYSA-N
XLogP5.45
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.51
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(3,4-dichlorophenyl)-3-[[3-[(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-(3,4-dichlorophenyl)-3-[[3-[(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-(3,4-dichlorophenyl)-3-[[3-[(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 139414306) is 3-(3,4-dichlorophenyl)-3-[[3-[(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-(3,4-dichlorophenyl)-3-[[3-[(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-(3,4-dichlorophenyl)-3-[[3-[(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)OCc1nn(CCc2ccc3c(n2)NCCC3)cc1C(=O)NC(CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-3-[[3-[(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 QBWPYAOUZPZGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Cl2N5O4/c1-28(2,3)39-16-24-20(27(38)33-23(14-25(36)37)18-7-9-21(29)22(30)13-18)15-35(34-24)12-10-19-8-6-17-5-4-11-31-26(17)32-19/h6-9,13,15,23H,4-5,10-12,14,16H2,1-3H3,(H,31,32)(H,33,38)(H,36,37).
What are the key properties of 3-(3,4-dichlorophenyl)-3-[[3-[(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-(3,4-dichlorophenyl)-3-[[3-[(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 574.51 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-3-[[3-[(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 139414306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).