5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C21H18F3N5O2S — CID 71738045

IUPAC5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCS(=O)c1ncc2c(n1)CCN(c1cncc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)C2
InChIInChI=1S/C21H18F3N5O2S/c1-32(31)20-26-10-14-12-29(6-5-18(14)28-20)17-7-13(9-25-11-17)19(30)27-16-4-2-3-15(8-16)21(22,23)24/h2-4,7-11H,5-6,12H2,1H3,(H,27,30)
InChIKeyWHNUFTVWZZDTBU-UHFFFAOYSA-N
MW461.47 g/mol
LogP3.44
Rot. Bonds4

About 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 71738045) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID71738045
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC Name5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCS(=O)c1ncc2c(n1)CCN(c1cncc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)C2
InChIInChI=1S/C21H18F3N5O2S/c1-32(31)20-26-10-14-12-29(6-5-18(14)28-20)17-7-13(9-25-11-17)19(30)27-16-4-2-3-15(8-16)21(22,23)24/h2-4,7-11H,5-6,12H2,1H3,(H,27,30)
InChIKeyWHNUFTVWZZDTBU-UHFFFAOYSA-N
XLogP3.44
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 71738045) is 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CS(=O)c1ncc2c(n1)CCN(c1cncc(C(=O)Nc3cccc(C(F)(F)F)c3)c1)C2.
What is the InChIKey of 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is WHNUFTVWZZDTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c1-32(31)20-26-10-14-12-29(6-5-18(14)28-20)17-7-13(9-25-11-17)19(30)27-16-4-2-3-15(8-16)21(22,23)24/h2-4,7-11H,5-6,12H2,1H3,(H,27,30).
What are the key properties of 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfinyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 71738045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).