11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C22H25F3N6OS — CID 22464785

IUPAC11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5cc(C(F)(F)F)ccn5)CC4)c(=O)c23)C1
InChIInChI=1S/C22H25F3N6OS/c1-28-5-3-16-17(13-28)33-20-19(16)21(32)31(14-27-20)11-8-29-6-9-30(10-7-29)18-12-15(2-4-26-18)22(23,24)25/h2,4,12,14H,3,5-11,13H2,1H3
InChIKeyHNJWTSGINPLHKR-UHFFFAOYSA-N
MW478.54 g/mol
LogP2.68
Rot. Bonds4

About 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 22464785) has the molecular formula C22H25F3N6OS and a molecular weight of 478.54 g/mol. Its IUPAC name is 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID22464785
Molecular FormulaC22H25F3N6OS
Molecular Weight478.54 g/mol
Exact Mass478.18
IUPAC Name11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCN1CCc2c(sc3ncn(CCN4CCN(c5cc(C(F)(F)F)ccn5)CC4)c(=O)c23)C1
InChIInChI=1S/C22H25F3N6OS/c1-28-5-3-16-17(13-28)33-20-19(16)21(32)31(14-27-20)11-8-29-6-9-30(10-7-29)18-12-15(2-4-26-18)22(23,24)25/h2,4,12,14H,3,5-11,13H2,1H3
InChIKeyHNJWTSGINPLHKR-UHFFFAOYSA-N
XLogP2.68
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(4-Isoquinolin-1-ylpiperazin-1-yl)ethyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 9933975
4-methyl-2-oxo-N-pyridin-2-yl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxamide
CID 24818019
3-Amino-5,6-dimethyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylthio]-3h-thieno[2,3-d]pyrimidin-4-one
CID 23155620
1-[(3-Methyl-2-thienyl)carbonyl]-4-(2-pyridinyl)piperazine
CID 3283010
5,6-Dimethyl-3-(4-methyl-2-pyridinyl)-2-thioxo-2,3-dihydrothieno[2,3-D]pyrimidin-4(1H)-one
CID 2816621
4-Methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 646387
3-Methyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 646464
3,4,5,6-Tetrahydro-2H-[1,2']bipyridinyl-5'-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 653187
7-Methyl-2-pyridin-2-yl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660442
N,N-diethyl(5-methyl-4-oxo-2-(4-pyridyl)(3-hydrothiopheno[2,3-d]pyrimidin-6-yl))carboxamide
CID 2101789
6-Methyl-3-{2-oxo-2-[4-(pyridin-2-YL)piperazin-1-YL]ethyl}-5-(piperidine-1-sulfonyl)-3H,4H-thieno[2,3-D]pyrimidin-4-one
CID 3335410
N-(3-fluoro-4-methylphenyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
CID 3457990

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 22464785) is 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CN1CCc2c(sc3ncn(CCN4CCN(c5cc(C(F)(F)F)ccn5)CC4)c(=O)c23)C1.
What is the InChIKey of 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is HNJWTSGINPLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6OS/c1-28-5-3-16-17(13-28)33-20-19(16)21(32)31(14-27-20)11-8-29-6-9-30(10-7-29)18-12-15(2-4-26-18)22(23,24)25/h2,4,12,14H,3,5-11,13H2,1H3.
What are the key properties of 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 478.54 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-[2-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 22464785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).