(4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C20H22F3N3O2 — CID 58255289

IUPAC(4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(N2CCC2)nc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H22F3N3O2/c1-14(18-5-4-17(12-24-18)28-13-20(21,22)23)9-16(27)10-15-3-6-19(25-11-15)26-7-2-8-26/h3-6,11-12,14H,2,7-10,13H2,1H3/t14-/m0/s1
InChIKeyLRQYFGAVQPNTQG-AWEZNQCLSA-N
MW393.41 g/mol
LogP3.93
Rot. Bonds8

About (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255289) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255289
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(N2CCC2)nc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C20H22F3N3O2/c1-14(18-5-4-17(12-24-18)28-13-20(21,22)23)9-16(27)10-15-3-6-19(25-11-15)26-7-2-8-26/h3-6,11-12,14H,2,7-10,13H2,1H3/t14-/m0/s1
InChIKeyLRQYFGAVQPNTQG-AWEZNQCLSA-N
XLogP3.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255289) is (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cc1ccc(N2CCC2)nc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is LRQYFGAVQPNTQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-14(18-5-4-17(12-24-18)28-13-20(21,22)23)9-16(27)10-15-3-6-19(25-11-15)26-7-2-8-26/h3-6,11-12,14H,2,7-10,13H2,1H3/t14-/m0/s1.
What are the key properties of (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 393.41 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[6-(azetidin-1-yl)-3-pyridinyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).