5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

C18H10F4N4OS — CID 11668610

IUPAC5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESNc1ncc(C#Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)s2)cn1
InChIInChI=1S/C18H10F4N4OS/c19-13-5-2-11(18(20,21)22)7-14(13)26-16(27)15-6-4-12(28-15)3-1-10-8-24-17(23)25-9-10/h2,4-9H,(H,26,27)(H2,23,24,25)
InChIKeyGEBPSLZDSOGJHH-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.93
Rot. Bonds2

About 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide

5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (PubChem CID 11668610) has the molecular formula C18H10F4N4OS and a molecular weight of 406.36 g/mol. Its IUPAC name is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
PubChem CID11668610
Molecular FormulaC18H10F4N4OS
Molecular Weight406.36 g/mol
Exact Mass406.05
IUPAC Name5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
SMILESNc1ncc(C#Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)s2)cn1
InChIInChI=1S/C18H10F4N4OS/c19-13-5-2-11(18(20,21)22)7-14(13)26-16(27)15-6-4-12(28-15)3-1-10-8-24-17(23)25-9-10/h2,4-9H,(H,26,27)(H2,23,24,25)
InChIKeyGEBPSLZDSOGJHH-UHFFFAOYSA-N
XLogP3.93
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11350706
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 11713087
1-[5-[2-(2-aminopyrimidin-5-yl)ethynyl]-1,3-thiazol-2-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;5-ethynylpyrimidin-2-amine
CID 160710996
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]benzamide
CID 11955280
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 81234405
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 59427888
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 11598723
5-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-4-carboxamide
CID 115330823
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 65359614
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-5-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58711912
1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[3-[2-(2-aminopyrimidin-5-yl)ethynyl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 87800805
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridinyl)urea
CID 71260039

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide (CID 11668610) is 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is Nc1ncc(C#Cc2ccc(C(=O)Nc3cc(C(F)(F)F)ccc3F)s2)cn1.
What is the InChIKey of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is GEBPSLZDSOGJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N4OS/c19-13-5-2-11(18(20,21)22)7-14(13)26-16(27)15-6-4-12(28-15)3-1-10-8-24-17(23)25-9-10/h2,4-9H,(H,26,27)(H2,23,24,25).
What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide?
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 406.36 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-aminopyrimidin-5-yl)ethynyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 11668610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).