5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C19H14BrF3N4O3S — CID 11848090

IUPAC5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCNC(=O)c1cc(S(=O)c2ncc(Br)cn2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C19H14BrF3N4O3S/c1-10-15(31(30)18-25-8-12(20)9-26-18)7-14(16(28)24-2)17(29)27(10)13-5-3-4-11(6-13)19(21,22)23/h3-9H,1-2H3,(H,24,28)
InChIKeyROLQSAQPHPJMJW-UHFFFAOYSA-N
MW515.31 g/mol
LogP3.24
Rot. Bonds4

About 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11848090) has the molecular formula C19H14BrF3N4O3S and a molecular weight of 515.31 g/mol. Its IUPAC name is 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID11848090
Molecular FormulaC19H14BrF3N4O3S
Molecular Weight515.31 g/mol
Exact Mass513.99
IUPAC Name5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCNC(=O)c1cc(S(=O)c2ncc(Br)cn2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C19H14BrF3N4O3S/c1-10-15(31(30)18-25-8-12(20)9-26-18)7-14(16(28)24-2)17(29)27(10)13-5-3-4-11(6-13)19(21,22)23/h3-9H,1-2H3,(H,24,28)
InChIKeyROLQSAQPHPJMJW-UHFFFAOYSA-N
XLogP3.24
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.31
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11848090) is 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CNC(=O)c1cc(S(=O)c2ncc(Br)cn2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is ROLQSAQPHPJMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N4O3S/c1-10-15(31(30)18-25-8-12(20)9-26-18)7-14(16(28)24-2)17(29)27(10)13-5-3-4-11(6-13)19(21,22)23/h3-9H,1-2H3,(H,24,28).
What are the key properties of 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 515.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromopyrimidin-2-yl)sulfinyl-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11848090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).