2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide

C22H16F3N5O2 — CID 86712745

IUPAC2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide
SMILESCC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(C#Cc3ccccc3CC(N)=O)n2)cn1
InChIInChI=1S/C22H16F3N5O2/c1-13(31)18-9-7-16(11-27-18)29-21-28-12-17(22(23,24)25)19(30-21)8-6-14-4-2-3-5-15(14)10-20(26)32/h2-5,7,9,11-12H,10H2,1H3,(H2,26,32)(H,28,29,30)
InChIKeyXEWFBGBIHPSREG-UHFFFAOYSA-N
MW439.40 g/mol
LogP3.26
Rot. Bonds5

About 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide

2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide (PubChem CID 86712745) has the molecular formula C22H16F3N5O2 and a molecular weight of 439.40 g/mol. Its IUPAC name is 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide
PubChem CID86712745
Molecular FormulaC22H16F3N5O2
Molecular Weight439.40 g/mol
Exact Mass439.13
IUPAC Name2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide
SMILESCC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(C#Cc3ccccc3CC(N)=O)n2)cn1
InChIInChI=1S/C22H16F3N5O2/c1-13(31)18-9-7-16(11-27-18)29-21-28-12-17(22(23,24)25)19(30-21)8-6-14-4-2-3-5-15(14)10-20(26)32/h2-5,7,9,11-12H,10H2,1H3,(H2,26,32)(H,28,29,30)
InChIKeyXEWFBGBIHPSREG-UHFFFAOYSA-N
XLogP3.26
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-(2-methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]methanesulfinic acid
CID 174711734
4-[4-[[4-[2-[2-(1-amino-1-oxobutan-2-yl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid
CID 90000133
2-[2-[2-(2-chloro-5-methylpyrimidin-4-yl)ethynyl]phenyl]acetamide
CID 86712623
5-[2-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 67532141
methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
CID 161305680
2-[2-[2-[2-[4-(azetidin-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 73054869
methyl 2-[2-[2-[2-(4-piperidin-3-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-3-pyridinyl]acetate
CID 150277243
2-[2-[2-[2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]-4-(trifluoromethyl)phenyl]acetic acid
CID 118303810
tert-butyl 4-[4-[[4-[2-[2-(1-carbamoylcyclopropyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 86712347
CID 90049683
CID 90049683
2-[2-[2-[2-[[1-(1-acetylpiperidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 118325444
tert-butyl 4-[[4-[[4-[2-(3-carbamoylphenyl)ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 71208949

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide (CID 86712745) is 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide is CC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(C#Cc3ccccc3CC(N)=O)n2)cn1.
What is the InChIKey of 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide?
The InChIKey is XEWFBGBIHPSREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O2/c1-13(31)18-9-7-16(11-27-18)29-21-28-12-17(22(23,24)25)19(30-21)8-6-14-4-2-3-5-15(14)10-20(26)32/h2-5,7,9,11-12H,10H2,1H3,(H2,26,32)(H,28,29,30).
What are the key properties of 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide?
2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide has a molecular weight of 439.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(6-acetyl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetamide is sourced from PubChem (CID 86712745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).