N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C35H32F3N7O2 — CID 121434865

IUPACN-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN(Cc1ccccc1-c1cccnc1)C(=O)c1ccc(Nc2nc3c(C4=CCN(C(=O)CCC(F)(F)F)CC4)cccn3n2)cc1
InChIInChI=1S/C35H32F3N7O2/c1-43(23-27-6-2-3-8-29(27)26-7-4-18-39-22-26)33(47)25-10-12-28(13-11-25)40-34-41-32-30(9-5-19-45(32)42-34)24-15-20-44(21-16-24)31(46)14-17-35(36,37)38/h2-13,15,18-19,22H,14,16-17,20-21,23H2,1H3,(H,40,42)
InChIKeyWZOMMIYEJLUPCD-UHFFFAOYSA-N
MW639.68 g/mol
LogP6.77
Rot. Bonds9

About N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 121434865) has the molecular formula C35H32F3N7O2 and a molecular weight of 639.68 g/mol. Its IUPAC name is N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID121434865
Molecular FormulaC35H32F3N7O2
Molecular Weight639.68 g/mol
Exact Mass639.26
IUPAC NameN-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESCN(Cc1ccccc1-c1cccnc1)C(=O)c1ccc(Nc2nc3c(C4=CCN(C(=O)CCC(F)(F)F)CC4)cccn3n2)cc1
InChIInChI=1S/C35H32F3N7O2/c1-43(23-27-6-2-3-8-29(27)26-7-4-18-39-22-26)33(47)25-10-12-28(13-11-25)40-34-41-32-30(9-5-19-45(32)42-34)24-15-20-44(21-16-24)31(46)14-17-35(36,37)38/h2-13,15,18-19,22H,14,16-17,20-21,23H2,1H3,(H,40,42)
InChIKeyWZOMMIYEJLUPCD-UHFFFAOYSA-N
XLogP6.77
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 121434865) is N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is CN(Cc1ccccc1-c1cccnc1)C(=O)c1ccc(Nc2nc3c(C4=CCN(C(=O)CCC(F)(F)F)CC4)cccn3n2)cc1.
What is the InChIKey of N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is WZOMMIYEJLUPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N7O2/c1-43(23-27-6-2-3-8-29(27)26-7-4-18-39-22-26)33(47)25-10-12-28(13-11-25)40-34-41-32-30(9-5-19-45(32)42-34)24-15-20-44(21-16-24)31(46)14-17-35(36,37)38/h2-13,15,18-19,22H,14,16-17,20-21,23H2,1H3,(H,40,42).
What are the key properties of N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 639.68 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-pyridin-3-ylphenyl)methyl]-4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 121434865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).