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

C27H30F3N9O — CID 45255511

IUPAC5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H30F3N9O/c1-16-22(27(28,29)30)11-20(12-24(16)38-8-6-36(4)7-9-38)33-26(40)19-10-25(17(2)31-13-19)39-15-23(34-35-39)21-14-32-37(5)18(21)3/h10-15H,6-9H2,1-5H3,(H,33,40)
InChIKeyLJAPMYZGAXBKLK-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.01
Rot. Bonds5

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

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 45255511) has the molecular formula C27H30F3N9O and a molecular weight of 553.59 g/mol. Its IUPAC name is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
PubChem CID45255511
Molecular FormulaC27H30F3N9O
Molecular Weight553.59 g/mol
Exact Mass553.25
IUPAC Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H30F3N9O/c1-16-22(27(28,29)30)11-20(12-24(16)38-8-6-36(4)7-9-38)33-26(40)19-10-25(17(2)31-13-19)39-15-23(34-35-39)21-14-32-37(5)18(21)3/h10-15H,6-9H2,1-5H3,(H,33,40)
InChIKeyLJAPMYZGAXBKLK-UHFFFAOYSA-N
XLogP4.01
TPSA97.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 45255511) is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(N3CCN(C)CC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is LJAPMYZGAXBKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O/c1-16-22(27(28,29)30)11-20(12-24(16)38-8-6-36(4)7-9-38)33-26(40)19-10-25(17(2)31-13-19)39-15-23(34-35-39)21-14-32-37(5)18(21)3/h10-15H,6-9H2,1-5H3,(H,33,40).
What are the key properties of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide?
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 45255511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).