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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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).