2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

C24H26F3N5O3 — CID 155451143

IUPAC2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-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)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1
InChIInChI=1S/C24H26F3N5O3/c1-23(2,33)19-9-14(5-7-28-19)30-21-12-18(6-8-29-21)35-22-13-20(24(25,26)27)31-32(22)15-10-16-3-4-17(11-15)34-16/h5-9,12-13,15-17,33H,3-4,10-11H2,1-2H3,(H,28,29,30)/t15?,16-,17+
InChIKeyMUPZFMMNHSLLPQ-ALOPSCKCSA-N
MW489.50 g/mol
LogP5.34
Rot. Bonds6

About 2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol

2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 155451143) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID155451143
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-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)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1
InChIInChI=1S/C24H26F3N5O3/c1-23(2,33)19-9-14(5-7-28-19)30-21-12-18(6-8-29-21)35-22-13-20(24(25,26)27)31-32(22)15-10-16-3-4-17(11-15)34-16/h5-9,12-13,15-17,33H,3-4,10-11H2,1-2H3,(H,28,29,30)/t15?,16-,17+
InChIKeyMUPZFMMNHSLLPQ-ALOPSCKCSA-N
XLogP5.34
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 155451143) is 2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-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-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-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)nn3C3C[C@H]4CC[C@@H](C3)O4)ccn2)ccn1.
What is the InChIKey of 2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is MUPZFMMNHSLLPQ-ALOPSCKCSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-23(2,33)19-9-14(5-7-28-19)30-21-12-18(6-8-29-21)35-22-13-20(24(25,26)27)31-32(22)15-10-16-3-4-17(11-15)34-16/h5-9,12-13,15-17,33H,3-4,10-11H2,1-2H3,(H,28,29,30)/t15?,16-,17+.
What are the key properties of 2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[4-[[4-[1-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 489.50 g/mol, XLogP of 5.34, 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-[(1R,5S)-8-oxabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155451143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).