2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C22H19F3N6O2 — CID 155450807

IUPAC2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3-c3cccnc3)ccn2)ccn1
InChIInChI=1S/C22H19F3N6O2/c1-21(2,32)17-10-14(5-8-27-17)29-19-11-16(6-9-28-19)33-20-12-18(22(23,24)25)30-31(20)15-4-3-7-26-13-15/h3-13,32H,1-2H3,(H,27,28,29)
InChIKeyZQEXGYKFXZLQFL-UHFFFAOYSA-N
MW456.43 g/mol
LogP4.84
Rot. Bonds6

About 2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 155450807) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID155450807
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3-c3cccnc3)ccn2)ccn1
InChIInChI=1S/C22H19F3N6O2/c1-21(2,32)17-10-14(5-8-27-17)29-19-11-16(6-9-28-19)33-20-12-18(22(23,24)25)30-31(20)15-4-3-7-26-13-15/h3-13,32H,1-2H3,(H,27,28,29)
InChIKeyZQEXGYKFXZLQFL-UHFFFAOYSA-N
XLogP4.84
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 54.84
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-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 155450807) is 2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cc(Nc2cc(Oc3cc(C(F)(F)F)nn3-c3cccnc3)ccn2)ccn1.
What is the InChIKey of 2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is ZQEXGYKFXZLQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c1-21(2,32)17-10-14(5-8-27-17)29-19-11-16(6-9-28-19)33-20-12-18(22(23,24)25)30-31(20)15-4-3-7-26-13-15/h3-13,32H,1-2H3,(H,27,28,29).
What are the key properties of 2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 456.43 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-pyridin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155450807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).