2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid

C25H28N4O3 — CID 154975369

IUPAC2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCC3)ccn2)c1
InChIInChI=1S/C25H28N4O3/c1-25(2,24(30)31)17-7-4-8-18(13-17)27-22-14-20(11-12-26-22)32-21-15-29(19-9-10-19)28-23(21)16-5-3-6-16/h4,7-8,11-16,19H,3,5-6,9-10H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyOZCRTRAAUWUHEU-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.78
Rot. Bonds8

About 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid

2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 154975369) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID154975369
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCC3)ccn2)c1
InChIInChI=1S/C25H28N4O3/c1-25(2,24(30)31)17-7-4-8-18(13-17)27-22-14-20(11-12-26-22)32-21-15-29(19-9-10-19)28-23(21)16-5-3-6-16/h4,7-8,11-16,19H,3,5-6,9-10H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyOZCRTRAAUWUHEU-UHFFFAOYSA-N
XLogP5.78
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid (CID 154975369) is 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCC3)ccn2)c1.
What is the InChIKey of 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is OZCRTRAAUWUHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-25(2,24(30)31)17-7-4-8-18(13-17)27-22-14-20(11-12-26-22)32-21-15-29(19-9-10-19)28-23(21)16-5-3-6-16/h4,7-8,11-16,19H,3,5-6,9-10H2,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid?
2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 432.52 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3-cyclobutyl-1-cyclopropylpyrazol-4-yl)oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 154975369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).