5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C27H30F3N7O2 — CID 58563397

IUPAC5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1c(CCC(C)C)cc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N7O2/c1-15(2)7-8-18-9-20(11-22(25(18)39-6)27(28,29)30)33-26(38)19-10-24(16(3)31-12-19)37-14-23(34-35-37)21-13-32-36(5)17(21)4/h9-15H,7-8H2,1-6H3,(H,33,38)
InChIKeyIGENKORJVLZCOV-UHFFFAOYSA-N
MW541.58 g/mol
LogP5.55
Rot. Bonds8

About 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 58563397) has the molecular formula C27H30F3N7O2 and a molecular weight of 541.58 g/mol. Its IUPAC name is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID58563397
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1c(CCC(C)C)cc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C27H30F3N7O2/c1-15(2)7-8-18-9-20(11-22(25(18)39-6)27(28,29)30)33-26(38)19-10-24(16(3)31-12-19)37-14-23(34-35-37)21-13-32-36(5)17(21)4/h9-15H,7-8H2,1-6H3,(H,33,38)
InChIKeyIGENKORJVLZCOV-UHFFFAOYSA-N
XLogP5.55
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 58563397) is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is COc1c(CCC(C)C)cc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is IGENKORJVLZCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-15(2)7-8-18-9-20(11-22(25(18)39-6)27(28,29)30)33-26(38)19-10-24(16(3)31-12-19)37-14-23(34-35-37)21-13-32-36(5)17(21)4/h9-15H,7-8H2,1-6H3,(H,33,38).
What are the key properties of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 58563397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).