1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one

C23H20F3N5O2 — CID 162012459

IUPAC1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cc2cncc(-c3cnc(Cc4ccccc4OC(F)(F)F)nc3)n2)C1
InChIInChI=1S/C23H20F3N5O2/c1-2-22(32)31-13-15(14-31)7-18-11-27-12-19(30-18)17-9-28-21(29-10-17)8-16-5-3-4-6-20(16)33-23(24,25)26/h2-6,9-12,15H,1,7-8,13-14H2
InChIKeyYTQROINQASSIDF-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.61
Rot. Bonds7

About 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 162012459) has the molecular formula C23H20F3N5O2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID162012459
Molecular FormulaC23H20F3N5O2
Molecular Weight455.44 g/mol
Exact Mass455.16
IUPAC Name1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cc2cncc(-c3cnc(Cc4ccccc4OC(F)(F)F)nc3)n2)C1
InChIInChI=1S/C23H20F3N5O2/c1-2-22(32)31-13-15(14-31)7-18-11-27-12-19(30-18)17-9-28-21(29-10-17)8-16-5-3-4-6-20(16)33-23(24,25)26/h2-6,9-12,15H,1,7-8,13-14H2
InChIKeyYTQROINQASSIDF-UHFFFAOYSA-N
XLogP3.61
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95820935
1-[3-[(6-phenylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110255816
1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 158634297
1-[3-[(6-pyridin-3-ylpyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 110257442
1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-3-[2-(trifluoromethoxy)phenyl]propan-1-one
CID 124613138
1-[3-[[6-[2-(4-chlorophenoxy)pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 150844827
4-[[3-(3-aminopyrrolidin-1-yl)-3-oxopropyl]amino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;ethane
CID 143949167
tert-butyl (3R)-3-[3-[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]-2-oxopropyl]pyrrolidine-1-carboxylate
CID 58325280
1-[3-[[6-[2-[(6-methyl-2-pyridinyl)amino]pyrimidin-5-yl]pyrazin-2-yl]amino]azetidin-1-yl]prop-2-en-1-one
CID 151572028
1-[4-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]prop-2-en-1-one
CID 166406173
1-[(3R)-3-(5H-pyrrolo[2,3-b]pyrazin-2-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 161058598
2-[(1-benzylpiperidin-4-yl)methyl]-6-(4-fluorophenyl)pyrazine
CID 161026783

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one (CID 162012459) is 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Cc2cncc(-c3cnc(Cc4ccccc4OC(F)(F)F)nc3)n2)C1.
What is the InChIKey of 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is YTQROINQASSIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2/c1-2-22(32)31-13-15(14-31)7-18-11-27-12-19(30-18)17-9-28-21(29-10-17)8-16-5-3-4-6-20(16)33-23(24,25)26/h2-6,9-12,15H,1,7-8,13-14H2.
What are the key properties of 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 455.44 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-[2-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-5-yl]pyrazin-2-yl]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162012459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).