2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone

C18H15F4N3OS — CID 160872466

IUPAC2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone
SMILESCc1cc(F)c(CC(=O)N2C=Nc3ncccc3C2)cc1SCC(F)(F)F
InChIInChI=1S/C18H15F4N3OS/c1-11-5-14(19)13(6-15(11)27-9-18(20,21)22)7-16(26)25-8-12-3-2-4-23-17(12)24-10-25/h2-6,10H,7-9H2,1H3
InChIKeyFUYKAFWZXMVRKI-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.43
Rot. Bonds4

About 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone

2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone (PubChem CID 160872466) has the molecular formula C18H15F4N3OS and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone
PubChem CID160872466
Molecular FormulaC18H15F4N3OS
Molecular Weight397.40 g/mol
Exact Mass397.09
IUPAC Name2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone
SMILESCc1cc(F)c(CC(=O)N2C=Nc3ncccc3C2)cc1SCC(F)(F)F
InChIInChI=1S/C18H15F4N3OS/c1-11-5-14(19)13(6-15(11)27-9-18(20,21)22)7-16(26)25-8-12-3-2-4-23-17(12)24-10-25/h2-6,10H,7-9H2,1H3
InChIKeyFUYKAFWZXMVRKI-UHFFFAOYSA-N
XLogP4.43
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone?
The IUPAC name of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone (CID 160872466) is 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone.
What is the SMILES notation for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone?
The canonical SMILES for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone is Cc1cc(F)c(CC(=O)N2C=Nc3ncccc3C2)cc1SCC(F)(F)F.
What is the InChIKey of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone?
The InChIKey is FUYKAFWZXMVRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3OS/c1-11-5-14(19)13(6-15(11)27-9-18(20,21)22)7-16(26)25-8-12-3-2-4-23-17(12)24-10-25/h2-6,10H,7-9H2,1H3.
What are the key properties of 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone?
2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone has a molecular weight of 397.40 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-1-(4H-pyrido[2,3-d]pyrimidin-3-yl)ethanone is sourced from PubChem (CID 160872466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).