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

C24H23F3N8O2S — CID 45254103

IUPAC6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C24H23F3N8O2S/c1-15-21(35-13-20(31-32-35)22-12-28-14-38-22)7-16(11-29-15)23(36)30-17-8-18(34-5-3-33(2)4-6-34)10-19(9-17)37-24(25,26)27/h7-14H,3-6H2,1-2H3,(H,30,36)
InChIKeyCWRZMTWQPZVOFJ-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.00
Rot. Bonds6

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

6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide (PubChem CID 45254103) has the molecular formula C24H23F3N8O2S and a molecular weight of 544.56 g/mol. Its IUPAC name is 6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide
PubChem CID45254103
Molecular FormulaC24H23F3N8O2S
Molecular Weight544.56 g/mol
Exact Mass544.16
IUPAC Name6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cncs2)nn1
InChIInChI=1S/C24H23F3N8O2S/c1-15-21(35-13-20(31-32-35)22-12-28-14-38-22)7-16(11-29-15)23(36)30-17-8-18(34-5-3-33(2)4-6-34)10-19(9-17)37-24(25,26)27/h7-14H,3-6H2,1-2H3,(H,30,36)
InChIKeyCWRZMTWQPZVOFJ-UHFFFAOYSA-N
XLogP4.00
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide (CID 45254103) is 6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cncs2)nn1.
What is the InChIKey of 6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide?
The InChIKey is CWRZMTWQPZVOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O2S/c1-15-21(35-13-20(31-32-35)22-12-28-14-38-22)7-16(11-29-15)23(36)30-17-8-18(34-5-3-33(2)4-6-34)10-19(9-17)37-24(25,26)27/h7-14H,3-6H2,1-2H3,(H,30,36).
What are the key properties of 6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide?
6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide has a molecular weight of 544.56 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]-5-[4-(1,3-thiazol-5-yl)triazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 45254103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).