[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate

C20H20F6N4O4S — CID 146452756

IUPAC[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(OC(F)(F)F)C4)CC3)nc12
InChIInChI=1S/C20H20F6N4O4S/c1-27-17(31)12-9-35-16-13(19(21,22)23)6-14(28-15(12)16)29-4-2-10(3-5-29)33-18(32)30-7-11(8-30)34-20(24,25)26/h6,9-11H,2-5,7-8H2,1H3,(H,27,31)
InChIKeyPGNTYYGEYYKNLL-UHFFFAOYSA-N
MW526.46 g/mol
LogP4.00
Rot. Bonds4

About [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate

[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate (PubChem CID 146452756) has the molecular formula C20H20F6N4O4S and a molecular weight of 526.46 g/mol. Its IUPAC name is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate
PubChem CID146452756
Molecular FormulaC20H20F6N4O4S
Molecular Weight526.46 g/mol
Exact Mass526.11
IUPAC Name[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(OC(F)(F)F)C4)CC3)nc12
InChIInChI=1S/C20H20F6N4O4S/c1-27-17(31)12-9-35-16-13(19(21,22)23)6-14(28-15(12)16)29-4-2-10(3-5-29)33-18(32)30-7-11(8-30)34-20(24,25)26/h6,9-11H,2-5,7-8H2,1H3,(H,27,31)
InChIKeyPGNTYYGEYYKNLL-UHFFFAOYSA-N
XLogP4.00
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate?
The IUPAC name of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate (CID 146452756) is [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate.
What is the SMILES notation for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate?
The canonical SMILES for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N4CC(OC(F)(F)F)C4)CC3)nc12.
What is the InChIKey of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate?
The InChIKey is PGNTYYGEYYKNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F6N4O4S/c1-27-17(31)12-9-35-16-13(19(21,22)23)6-14(28-15(12)16)29-4-2-10(3-5-29)33-18(32)30-7-11(8-30)34-20(24,25)26/h6,9-11H,2-5,7-8H2,1H3,(H,27,31).
What are the key properties of [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate?
[1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate has a molecular weight of 526.46 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(methylcarbamoyl)-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]piperidin-4-yl] 3-(trifluoromethoxy)azetidine-1-carboxylate is sourced from PubChem (CID 146452756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).