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

C25H27F3N8O2 — CID 58563327

IUPACN-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1c(CN(C)C)cc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N8O2/c1-14-22(36-13-21(32-33-36)19-11-30-35(5)15(19)2)8-16(10-29-14)24(37)31-18-7-17(12-34(3)4)23(38-6)20(9-18)25(26,27)28/h7-11,13H,12H2,1-6H3,(H,31,37)
InChIKeyAEZMTCXBRQLBEN-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.02
Rot. Bonds7

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

N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (PubChem CID 58563327) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
PubChem CID58563327
Molecular FormulaC25H27F3N8O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC NameN-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1c(CN(C)C)cc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N8O2/c1-14-22(36-13-21(32-33-36)19-11-30-35(5)15(19)2)8-16(10-29-14)24(37)31-18-7-17(12-34(3)4)23(38-6)20(9-18)25(26,27)28/h7-11,13H,12H2,1-6H3,(H,31,37)
InChIKeyAEZMTCXBRQLBEN-UHFFFAOYSA-N
XLogP4.02
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide (CID 58563327) is N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is COc1c(CN(C)C)cc(NC(=O)c2cnc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is AEZMTCXBRQLBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-14-22(36-13-21(32-33-36)19-11-30-35(5)15(19)2)8-16(10-29-14)24(37)31-18-7-17(12-34(3)4)23(38-6)20(9-18)25(26,27)28/h7-11,13H,12H2,1-6H3,(H,31,37).
What are the key properties of N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 58563327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).