5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C27H27F3N8O2 — CID 45256085

IUPAC5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)cnc3C)nn2)c1
InChIInChI=1S/C27H27F3N8O2/c1-17-25(38-16-24(34-35-38)18-8-23(40-3)15-31-13-18)9-19(14-32-17)26(39)33-21-10-20(27(28,29)30)11-22(12-21)37-6-4-36(2)5-7-37/h8-16H,4-7H2,1-3H3,(H,33,39)
InChIKeyIIWXIHJDUSURSI-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.06
Rot. Bonds6

About 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide

5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 45256085) has the molecular formula C27H27F3N8O2 and a molecular weight of 552.56 g/mol. Its IUPAC name is 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID45256085
Molecular FormulaC27H27F3N8O2
Molecular Weight552.56 g/mol
Exact Mass552.22
IUPAC Name5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)cnc3C)nn2)c1
InChIInChI=1S/C27H27F3N8O2/c1-17-25(38-16-24(34-35-38)18-8-23(40-3)15-31-13-18)9-19(14-32-17)26(39)33-21-10-20(27(28,29)30)11-22(12-21)37-6-4-36(2)5-7-37/h8-16H,4-7H2,1-3H3,(H,33,39)
InChIKeyIIWXIHJDUSURSI-UHFFFAOYSA-N
XLogP4.06
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 45256085) is 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)cc(C(F)(F)F)c4)cnc3C)nn2)c1.
What is the InChIKey of 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is IIWXIHJDUSURSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O2/c1-17-25(38-16-24(34-35-38)18-8-23(40-3)15-31-13-18)9-19(14-32-17)26(39)33-21-10-20(27(28,29)30)11-22(12-21)37-6-4-36(2)5-7-37/h8-16H,4-7H2,1-3H3,(H,33,39).
What are the key properties of 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 45256085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).