3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C23H18F3N5OS — CID 89005436

IUPAC3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C(F)(F)F)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H18F3N5OS/c1-22(18-9-16(12-33-18)14-5-3-4-13(8-14)10-27)19(20(32)31(2)21(28)30-22)15-6-7-17(29-11-15)23(24,25)26/h3-9,11-12,19H,1-2H3,(H2,28,30)/t19-,22-/m1/s1
InChIKeyHATBOPFZMGSEPA-DENIHFKCSA-N
MW469.49 g/mol
LogP4.49
Rot. Bonds3

About 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 89005436) has the molecular formula C23H18F3N5OS and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID89005436
Molecular FormulaC23H18F3N5OS
Molecular Weight469.49 g/mol
Exact Mass469.12
IUPAC Name3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C(F)(F)F)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C23H18F3N5OS/c1-22(18-9-16(12-33-18)14-5-3-4-13(8-14)10-27)19(20(32)31(2)21(28)30-22)15-6-7-17(29-11-15)23(24,25)26/h3-9,11-12,19H,1-2H3,(H2,28,30)/t19-,22-/m1/s1
InChIKeyHATBOPFZMGSEPA-DENIHFKCSA-N
XLogP4.49
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 89005436) is 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CN1C(=O)[C@@H](c2ccc(C(F)(F)F)nc2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is HATBOPFZMGSEPA-DENIHFKCSA-N. The full InChI is InChI=1S/C23H18F3N5OS/c1-22(18-9-16(12-33-18)14-5-3-4-13(8-14)10-27)19(20(32)31(2)21(28)30-22)15-6-7-17(29-11-15)23(24,25)26/h3-9,11-12,19H,1-2H3,(H2,28,30)/t19-,22-/m1/s1.
What are the key properties of 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 469.49 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[6-(trifluoromethyl)-3-pyridinyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 89005436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).