2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone

C21H18F3N3O2S2 — CID 176571903

IUPAC2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
SMILESCc1cc2ncc(C(F)(F)F)cc2c(SCC(=O)c2ccc([C@@]34CN[C@@H](CO3)C4)s2)n1
InChIInChI=1S/C21H18F3N3O2S2/c1-11-4-15-14(5-12(7-25-15)21(22,23)24)19(27-11)30-9-16(28)17-2-3-18(31-17)20-6-13(8-29-20)26-10-20/h2-5,7,13,26H,6,8-10H2,1H3/t13-,20-/m1/s1
InChIKeyFAQOXDWKZDNRPS-ZUOKHONESA-N
MW465.52 g/mol
LogP4.58
Rot. Bonds5

About 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone

2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone (PubChem CID 176571903) has the molecular formula C21H18F3N3O2S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
PubChem CID176571903
Molecular FormulaC21H18F3N3O2S2
Molecular Weight465.52 g/mol
Exact Mass465.08
IUPAC Name2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone
SMILESCc1cc2ncc(C(F)(F)F)cc2c(SCC(=O)c2ccc([C@@]34CN[C@@H](CO3)C4)s2)n1
InChIInChI=1S/C21H18F3N3O2S2/c1-11-4-15-14(5-12(7-25-15)21(22,23)24)19(27-11)30-9-16(28)17-2-3-18(31-17)20-6-13(8-29-20)26-10-20/h2-5,7,13,26H,6,8-10H2,1H3/t13-,20-/m1/s1
InChIKeyFAQOXDWKZDNRPS-ZUOKHONESA-N
XLogP4.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone?
The IUPAC name of 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone (CID 176571903) is 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone?
The canonical SMILES for 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone is Cc1cc2ncc(C(F)(F)F)cc2c(SCC(=O)c2ccc([C@@]34CN[C@@H](CO3)C4)s2)n1.
What is the InChIKey of 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone?
The InChIKey is FAQOXDWKZDNRPS-ZUOKHONESA-N. The full InChI is InChI=1S/C21H18F3N3O2S2/c1-11-4-15-14(5-12(7-25-15)21(22,23)24)19(27-11)30-9-16(28)17-2-3-18(31-17)20-6-13(8-29-20)26-10-20/h2-5,7,13,26H,6,8-10H2,1H3/t13-,20-/m1/s1.
What are the key properties of 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone?
2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone has a molecular weight of 465.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-methyl-3-(trifluoromethyl)-1,6-naphthyridin-5-yl]sulfanyl]-1-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 176571903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).