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

C21H23F3N6O2 — CID 155450826

IUPAC2-[4-[[4-[1-pyrrolidin-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)nn3C3CCNC3)ccn2)ccn1
InChIInChI=1S/C21H23F3N6O2/c1-20(2,31)16-9-13(3-7-26-16)28-18-10-15(5-8-27-18)32-19-11-17(21(22,23)24)29-30(19)14-4-6-25-12-14/h3,5,7-11,14,25,31H,4,6,12H2,1-2H3,(H,26,27,28)
InChIKeyVZVUMMLEFVGGGM-UHFFFAOYSA-N
MW448.45 g/mol
LogP3.99
Rot. Bonds6

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

2-[4-[[4-[1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (PubChem CID 155450826) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2-[4-[[4-[1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[4-[1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol
PubChem CID155450826
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name2-[4-[[4-[1-pyrrolidin-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)nn3C3CCNC3)ccn2)ccn1
InChIInChI=1S/C21H23F3N6O2/c1-20(2,31)16-9-13(3-7-26-16)28-18-10-15(5-8-27-18)32-19-11-17(21(22,23)24)29-30(19)14-4-6-25-12-14/h3,5,7-11,14,25,31H,4,6,12H2,1-2H3,(H,26,27,28)
InChIKeyVZVUMMLEFVGGGM-UHFFFAOYSA-N
XLogP3.99
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[4-[[4-[1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol (CID 155450826) is 2-[4-[[4-[1-pyrrolidin-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-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[4-[[4-[1-pyrrolidin-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)nn3C3CCNC3)ccn2)ccn1.
What is the InChIKey of 2-[4-[[4-[1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
The InChIKey is VZVUMMLEFVGGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-20(2,31)16-9-13(3-7-26-16)28-18-10-15(5-8-27-18)32-19-11-17(21(22,23)24)29-30(19)14-4-6-25-12-14/h3,5,7-11,14,25,31H,4,6,12H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[4-[[4-[1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol?
2-[4-[[4-[1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol has a molecular weight of 448.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[1-pyrrolidin-3-yl-3-(trifluoromethyl)pyrazol-5-yl]oxy-2-pyridinyl]amino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 155450826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).