methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate

C22H19F3N4O4S — CID 1005637

IUPACmethyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CN(C(C)=O)CC2
InChIInChI=1S/C22H19F3N4O4S/c1-12(30)29-8-7-17-15(10-29)19(22(23,24)25)14(9-26)20(28-17)34-11-18(31)27-16-6-4-3-5-13(16)21(32)33-2/h3-6H,7-8,10-11H2,1-2H3,(H,27,31)
InChIKeyLIFKLXRJXXCXPB-UHFFFAOYSA-N
MW492.48 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate

methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 1005637) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID1005637
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Namemethyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CN(C(C)=O)CC2
InChIInChI=1S/C22H19F3N4O4S/c1-12(30)29-8-7-17-15(10-29)19(22(23,24)25)14(9-26)20(28-17)34-11-18(31)27-16-6-4-3-5-13(16)21(32)33-2/h3-6H,7-8,10-11H2,1-2H3,(H,27,31)
InChIKeyLIFKLXRJXXCXPB-UHFFFAOYSA-N
XLogP3.39
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate (CID 1005637) is methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CSc1nc2c(c(C(F)(F)F)c1C#N)CN(C(C)=O)CC2.
What is the InChIKey of methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is LIFKLXRJXXCXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c1-12(30)29-8-7-17-15(10-29)19(22(23,24)25)14(9-26)20(28-17)34-11-18(31)27-16-6-4-3-5-13(16)21(32)33-2/h3-6H,7-8,10-11H2,1-2H3,(H,27,31).
What are the key properties of methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate?
methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 492.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[6-acetyl-3-cyano-4-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1005637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).