3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

C21H23F6N7O2S — CID 118699066

IUPAC3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)NC1=CC=C(OCCCN(C)CC(F)(F)F)NC1
InChIInChI=1S/C21H23F6N7O2S/c1-12-17(19(37-33-12)32-15-10-28-14(9-29-15)21(25,26)27)18(35)31-13-4-5-16(30-8-13)36-7-3-6-34(2)11-20(22,23)24/h4-5,9-10,30H,3,6-8,11H2,1-2H3,(H,29,32)(H,31,35)
InChIKeyMXRQGXRFGGGXEZ-UHFFFAOYSA-N
MW551.52 g/mol
LogP3.96
Rot. Bonds10

About 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide

3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (PubChem CID 118699066) has the molecular formula C21H23F6N7O2S and a molecular weight of 551.52 g/mol. Its IUPAC name is 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
PubChem CID118699066
Molecular FormulaC21H23F6N7O2S
Molecular Weight551.52 g/mol
Exact Mass551.15
IUPAC Name3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)NC1=CC=C(OCCCN(C)CC(F)(F)F)NC1
InChIInChI=1S/C21H23F6N7O2S/c1-12-17(19(37-33-12)32-15-10-28-14(9-29-15)21(25,26)27)18(35)31-13-4-5-16(30-8-13)36-7-3-6-34(2)11-20(22,23)24/h4-5,9-10,30H,3,6-8,11H2,1-2H3,(H,29,32)(H,31,35)
InChIKeyMXRQGXRFGGGXEZ-UHFFFAOYSA-N
XLogP3.96
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.52
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide (CID 118699066) is 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is Cc1nsc(Nc2cnc(C(F)(F)F)cn2)c1C(=O)NC1=CC=C(OCCCN(C)CC(F)(F)F)NC1.
What is the InChIKey of 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
The InChIKey is MXRQGXRFGGGXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N7O2S/c1-12-17(19(37-33-12)32-15-10-28-14(9-29-15)21(25,26)27)18(35)31-13-4-5-16(30-8-13)36-7-3-6-34(2)11-20(22,23)24/h4-5,9-10,30H,3,6-8,11H2,1-2H3,(H,29,32)(H,31,35).
What are the key properties of 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide?
3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide has a molecular weight of 551.52 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[6-[3-[methyl(2,2,2-trifluoroethyl)amino]propoxy]-1,2-dihydropyridin-3-yl]-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 118699066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).