N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide

C26H27F3N8OS — CID 45256803

IUPACN-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide
SMILESCCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncs5)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C26H27F3N8OS/c1-4-35-5-7-36(8-6-35)22-11-19(10-20(16(22)2)26(27,28)29)32-25(38)18-9-23(17(3)31-12-18)37-14-21(33-34-37)24-13-30-15-39-24/h9-15H,4-8H2,1-3H3,(H,32,38)
InChIKeyDASOSTDEMKJJGS-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.82
Rot. Bonds6

About N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide

N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide (PubChem CID 45256803) has the molecular formula C26H27F3N8OS and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide
PubChem CID45256803
Molecular FormulaC26H27F3N8OS
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide
SMILESCCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncs5)nn4)c3)cc(C(F)(F)F)c2C)CC1
InChIInChI=1S/C26H27F3N8OS/c1-4-35-5-7-36(8-6-35)22-11-19(10-20(16(22)2)26(27,28)29)32-25(38)18-9-23(17(3)31-12-18)37-14-21(33-34-37)24-13-30-15-39-24/h9-15H,4-8H2,1-3H3,(H,32,38)
InChIKeyDASOSTDEMKJJGS-UHFFFAOYSA-N
XLogP4.82
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide (CID 45256803) is N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide is CCN1CCN(c2cc(NC(=O)c3cnc(C)c(-n4cc(-c5cncs5)nn4)c3)cc(C(F)(F)F)c2C)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is DASOSTDEMKJJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N8OS/c1-4-35-5-7-36(8-6-35)22-11-19(10-20(16(22)2)26(27,28)29)32-25(38)18-9-23(17(3)31-12-18)37-14-21(33-34-37)24-13-30-15-39-24/h9-15H,4-8H2,1-3H3,(H,32,38).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 556.62 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)-4-methyl-5-(trifluoromethyl)phenyl]-6-methyl-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 45256803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).