2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C22H20F2N6O2 — CID 121249326

IUPAC2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cn(C(F)F)nc3-c3ccccn3)ccn2)ccn1
InChIInChI=1S/C22H20F2N6O2/c1-22(2,31)18-11-14(6-9-26-18)28-19-12-15(7-10-27-19)32-17-13-30(21(23)24)29-20(17)16-5-3-4-8-25-16/h3-13,21,31H,1-2H3,(H,26,27,28)
InChIKeyHSJCVAGTNUGDGS-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.89
Rot. Bonds7

About 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 121249326) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID121249326
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cn(C(F)F)nc3-c3ccccn3)ccn2)ccn1
InChIInChI=1S/C22H20F2N6O2/c1-22(2,31)18-11-14(6-9-26-18)28-19-12-15(7-10-27-19)32-17-13-30(21(23)24)29-20(17)16-5-3-4-8-25-16/h3-13,21,31H,1-2H3,(H,26,27,28)
InChIKeyHSJCVAGTNUGDGS-UHFFFAOYSA-N
XLogP4.89
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 121249326) is 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cc(Nc2cc(Oc3cn(C(F)F)nc3-c3ccccn3)ccn2)ccn1.
What is the InChIKey of 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is HSJCVAGTNUGDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c1-22(2,31)18-11-14(6-9-26-18)28-19-12-15(7-10-27-19)32-17-13-30(21(23)24)29-20(17)16-5-3-4-8-25-16/h3-13,21,31H,1-2H3,(H,26,27,28).
What are the key properties of 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 438.44 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-(difluoromethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 121249326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).