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

C22H20F3N7O2 — CID 45255513

IUPAC5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N7O2/c1-12-19(32-11-18(29-30-32)16-10-27-31(3)13(16)2)7-14(9-26-12)21(33)28-15-5-6-20(34-4)17(8-15)22(23,24)25/h5-11H,1-4H3,(H,28,33)
InChIKeyOQKSUWKBDHBOSO-UHFFFAOYSA-N
MW471.44 g/mol
LogP3.96
Rot. Bonds5

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

5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 45255513) has the molecular formula C22H20F3N7O2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID45255513
Molecular FormulaC22H20F3N7O2
Molecular Weight471.44 g/mol
Exact Mass471.16
IUPAC Name5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C22H20F3N7O2/c1-12-19(32-11-18(29-30-32)16-10-27-31(3)13(16)2)7-14(9-26-12)21(33)28-15-5-6-20(34-4)17(8-15)22(23,24)25/h5-11H,1-4H3,(H,28,33)
InChIKeyOQKSUWKBDHBOSO-UHFFFAOYSA-N
XLogP3.96
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.96
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-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 45255513) is 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(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-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is COc1ccc(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-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is OQKSUWKBDHBOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2/c1-12-19(32-11-18(29-30-32)16-10-27-31(3)13(16)2)7-14(9-26-12)21(33)28-15-5-6-20(34-4)17(8-15)22(23,24)25/h5-11H,1-4H3,(H,28,33).
What are the key properties of 5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 3.96, 5 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-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45255513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).