[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone

C22H18F3N5OS — CID 139504831

IUPAC[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
SMILESO=C(c1cccnc1-c1nccs1)N1CC2CC23CC(Nc2ccc(C(F)(F)F)cn2)C13
InChIInChI=1S/C22H18F3N5OS/c23-22(24,25)12-3-4-16(28-10-12)29-15-9-21-8-13(21)11-30(18(15)21)20(31)14-2-1-5-26-17(14)19-27-6-7-32-19/h1-7,10,13,15,18H,8-9,11H2,(H,28,29)
InChIKeyCLEDOYMFBVNKGD-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.33
Rot. Bonds4

About [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone

[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone (PubChem CID 139504831) has the molecular formula C22H18F3N5OS and a molecular weight of 457.48 g/mol. Its IUPAC name is [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone.

Molecular Properties

Compound Name[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
PubChem CID139504831
Molecular FormulaC22H18F3N5OS
Molecular Weight457.48 g/mol
Exact Mass457.12
IUPAC Name[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
SMILESO=C(c1cccnc1-c1nccs1)N1CC2CC23CC(Nc2ccc(C(F)(F)F)cn2)C13
InChIInChI=1S/C22H18F3N5OS/c23-22(24,25)12-3-4-16(28-10-12)29-15-9-21-8-13(21)11-30(18(15)21)20(31)14-2-1-5-26-17(14)19-27-6-7-32-19/h1-7,10,13,15,18H,8-9,11H2,(H,28,29)
InChIKeyCLEDOYMFBVNKGD-UHFFFAOYSA-N
XLogP4.33
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[3-(3-fluoro-2-pyridinyl)-5-methyl-2-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504885
[6-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 123753312
[2-(triazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504568
(6-pyridin-2-yl-1,2-dihydropyridin-5-yl)-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504385
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504737
[6-(1,3-oxazol-2-yl)-1,2-dihydropyridin-5-yl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 146514034
[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 118876766
[5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 130249652
[2-(3-fluoro-2-pyridinyl)-3-pyridinyl]-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175790675
(2-pyridin-3-ylphenyl)-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone
CID 139504344
[7-[(5-chloro-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123928295
[7-[(5-methyl-2-pyridinyl)amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]-[5-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 123371247

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?
The IUPAC name of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone (CID 139504831) is [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone.
What is the SMILES notation for [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?
The canonical SMILES for [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone is O=C(c1cccnc1-c1nccs1)N1CC2CC23CC(Nc2ccc(C(F)(F)F)cn2)C13.
What is the InChIKey of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?
The InChIKey is CLEDOYMFBVNKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5OS/c23-22(24,25)12-3-4-16(28-10-12)29-15-9-21-8-13(21)11-30(18(15)21)20(31)14-2-1-5-26-17(14)19-27-6-7-32-19/h1-7,10,13,15,18H,8-9,11H2,(H,28,29).
What are the key properties of [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone?
[2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone has a molecular weight of 457.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-thiazol-2-yl)-3-pyridinyl]-[7-[[5-(trifluoromethyl)-2-pyridinyl]amino]-5-azatricyclo[4.2.0.01,3]octan-5-yl]methanone is sourced from PubChem (CID 139504831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).