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

C24H22F3N5O2 — CID 155450831

IUPAC2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)cc1
InChIInChI=1S/C24H22F3N5O2/c1-15-4-6-17(7-5-15)32-22(14-20(31-32)24(25,26)27)34-18-9-11-29-21(13-18)30-16-8-10-28-19(12-16)23(2,3)33/h4-14,33H,1-3H3,(H,28,29,30)
InChIKeyTUXJNXYWBXFWOJ-UHFFFAOYSA-N
MW469.47 g/mol
LogP5.75
Rot. Bonds6

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

2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 155450831) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID155450831
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
SMILESCc1ccc(-n2nc(C(F)(F)F)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)cc1
InChIInChI=1S/C24H22F3N5O2/c1-15-4-6-17(7-5-15)32-22(14-20(31-32)24(25,26)27)34-18-9-11-29-21(13-18)30-16-8-10-28-19(12-16)23(2,3)33/h4-14,33H,1-3H3,(H,28,29,30)
InChIKeyTUXJNXYWBXFWOJ-UHFFFAOYSA-N
XLogP5.75
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 155450831) is 2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is Cc1ccc(-n2nc(C(F)(F)F)cc2Oc2ccnc(Nc3ccnc(C(C)(C)O)c3)c2)cc1.
What is the InChIKey of 2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is TUXJNXYWBXFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-15-4-6-17(7-5-15)32-22(14-20(31-32)24(25,26)27)34-18-9-11-29-21(13-18)30-16-8-10-28-19(12-16)23(2,3)33/h4-14,33H,1-3H3,(H,28,29,30).
What are the key properties of 2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 469.47 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155450831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).