2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid

C26H30N4O4 — CID 162781480

IUPAC2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1
InChIInChI=1S/C26H30N4O4/c1-26(2,25(31)32)18-4-3-5-19(14-18)28-23-15-21(8-11-27-23)34-22-16-30(20-6-7-20)29-24(22)17-9-12-33-13-10-17/h3-5,8,11,14-17,20H,6-7,9-10,12-13H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyQUCSZAJYWDEINE-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.41
Rot. Bonds8

About 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid

2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 162781480) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID162781480
Molecular FormulaC26H30N4O4
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1
InChIInChI=1S/C26H30N4O4/c1-26(2,25(31)32)18-4-3-5-19(14-18)28-23-15-21(8-11-27-23)34-22-16-30(20-6-7-20)29-24(22)17-9-12-33-13-10-17/h3-5,8,11,14-17,20H,6-7,9-10,12-13H2,1-2H3,(H,27,28)(H,31,32)
InChIKeyQUCSZAJYWDEINE-UHFFFAOYSA-N
XLogP5.41
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid (CID 162781480) is 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)c1.
What is the InChIKey of 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is QUCSZAJYWDEINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-26(2,25(31)32)18-4-3-5-19(14-18)28-23-15-21(8-11-27-23)34-22-16-30(20-6-7-20)29-24(22)17-9-12-33-13-10-17/h3-5,8,11,14-17,20H,6-7,9-10,12-13H2,1-2H3,(H,27,28)(H,31,32).
What are the key properties of 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid?
2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 462.55 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[1-cyclopropyl-3-(oxan-4-yl)pyrazol-4-yl]oxy-2-pyridinyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 162781480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).