2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C23H22F2N6O2 — CID 121249480

IUPAC2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(Nc2cc(Oc3cn(CC(F)F)nc3-c3ccccn3)ccn2)cn1
InChIInChI=1S/C23H22F2N6O2/c1-23(2,32)19-7-6-15(12-28-19)29-21-11-16(8-10-27-21)33-18-13-31(14-20(24)25)30-22(18)17-5-3-4-9-26-17/h3-13,20,32H,14H2,1-2H3,(H,27,29)
InChIKeyIAAMWCKLAQFRID-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.76
Rot. Bonds8

About 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 121249480) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID121249480
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC Name2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1ccc(Nc2cc(Oc3cn(CC(F)F)nc3-c3ccccn3)ccn2)cn1
InChIInChI=1S/C23H22F2N6O2/c1-23(2,32)19-7-6-15(12-28-19)29-21-11-16(8-10-27-21)33-18-13-31(14-20(24)25)30-22(18)17-5-3-4-9-26-17/h3-13,20,32H,14H2,1-2H3,(H,27,29)
InChIKeyIAAMWCKLAQFRID-UHFFFAOYSA-N
XLogP4.76
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 121249480) is 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1ccc(Nc2cc(Oc3cn(CC(F)F)nc3-c3ccccn3)ccn2)cn1.
What is the InChIKey of 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is IAAMWCKLAQFRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-23(2,32)19-7-6-15(12-28-19)29-21-11-16(8-10-27-21)33-18-13-31(14-20(24)25)30-22(18)17-5-3-4-9-26-17/h3-13,20,32H,14H2,1-2H3,(H,27,29).
What are the key properties of 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 452.47 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[1-(2,2-difluoroethyl)-3-pyridin-2-ylpyrazol-4-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 121249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).