5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C27H30F3N7O2 — CID 58563244

IUPAC5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1cnc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C27H30F3N7O2/c1-15(2)7-8-18-9-20(27(28,29)30)11-22(25(18)39-6)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)
InChIKeyIKVJSUZFTDCOKE-UHFFFAOYSA-N
MW541.58 g/mol
LogP5.55
Rot. Bonds8

About 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 58563244) 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-[2-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID58563244
Molecular FormulaC27H30F3N7O2
Molecular Weight541.58 g/mol
Exact Mass541.24
IUPAC Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1cnc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1
InChIInChI=1S/C27H30F3N7O2/c1-15(2)7-8-18-9-20(27(28,29)30)11-22(25(18)39-6)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)
InChIKeyIKVJSUZFTDCOKE-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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Related Compounds

N-(6-methyl-4-phenylpyridin-3-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzamide
CID 118393117
N-[2-methoxy-5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 121231216
US11787810, Example 38
CID 162358848
US11787810, Example 55
CID 162359025
US9586948, Example 21
CID 117871895
5-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-3-carboxamide
CID 134328783
N-[[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(pyrazol-1-ylmethyl)benzamide
CID 45167460
N-(5-methoxy-2-phenyl-3-pyridinyl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 172450282
5-[[4-Methoxy-3-(1-methylpyrazol-3-yl)benzoyl]amino]-6-phenylpyridine-3-carboxamide
CID 172458307
2-[[3,5-dimethyl-4-[[4-[[2-methyl-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]pyrazol-1-yl]methyl]-N-methylpyridine-4-carboxamide
CID 134328771
N-(2-methoxyphenyl)(1-phenyl-3-(3-pyridyl)pyrazol-4-yl)carboxamide
CID 1087058
N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(1H-pyrazol-1-yl)benzamide
CID 45185885

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 58563244) is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-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-[2-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is COc1c(CCC(C)C)cc(C(F)(F)F)cc1NC(=O)c1cnc(C)c(-n2cc(-c3cnn(C)c3C)nn2)c1.
What is the InChIKey of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is IKVJSUZFTDCOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N7O2/c1-15(2)7-8-18-9-20(27(28,29)30)11-22(25(18)39-6)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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-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-[2-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 58563244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).