5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C21H16F3N7O — CID 66828312

IUPAC5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cccnc5C(F)(F)F)n4)CCC3)cn2)cn1
InChIInChI=1S/C21H16F3N7O/c22-21(23,24)16-14(3-1-8-26-16)17-30-18(31-32-17)20(6-2-7-20)13-4-5-15(27-11-13)12-9-28-19(25)29-10-12/h1,3-5,8-11H,2,6-7H2,(H2,25,28,29)
InChIKeyKCXAJRLJJCJUIV-UHFFFAOYSA-N
MW439.40 g/mol
LogP4.05
Rot. Bonds4

About 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 66828312) has the molecular formula C21H16F3N7O and a molecular weight of 439.40 g/mol. Its IUPAC name is 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID66828312
Molecular FormulaC21H16F3N7O
Molecular Weight439.40 g/mol
Exact Mass439.14
IUPAC Name5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5cccnc5C(F)(F)F)n4)CCC3)cn2)cn1
InChIInChI=1S/C21H16F3N7O/c22-21(23,24)16-14(3-1-8-26-16)17-30-18(31-32-17)20(6-2-7-20)13-4-5-15(27-11-13)12-9-28-19(25)29-10-12/h1,3-5,8-11H,2,6-7H2,(H2,25,28,29)
InChIKeyKCXAJRLJJCJUIV-UHFFFAOYSA-N
XLogP4.05
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 66828312) is 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(C3(c4noc(-c5cccnc5C(F)(F)F)n4)CCC3)cn2)cn1.
What is the InChIKey of 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is KCXAJRLJJCJUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N7O/c22-21(23,24)16-14(3-1-8-26-16)17-30-18(31-32-17)20(6-2-7-20)13-4-5-15(27-11-13)12-9-28-19(25)29-10-12/h1,3-5,8-11H,2,6-7H2,(H2,25,28,29).
What are the key properties of 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 439.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[5-[2-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 66828312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).