N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

C29H37F3N6O2 — CID 170948544

IUPACN-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)CN(C)Cc1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)(C)C3)c2)c(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C29H37F3N6O2/c1-19(2)12-36(5)13-20-10-23(25(40)38(14-20)17-29(30,31)32)24(39)34-22-9-7-8-21(11-22)28(15-27(3,4)16-28)26-35-33-18-37(26)6/h7-11,14,18-19H,12-13,15-17H2,1-6H3,(H,34,39)
InChIKeyJFMUPWOWDARGOF-UHFFFAOYSA-N
MW558.65 g/mol
LogP4.99
Rot. Bonds9

About N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide

N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948544) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID170948544
Molecular FormulaC29H37F3N6O2
Molecular Weight558.65 g/mol
Exact Mass558.29
IUPAC NameN-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)CN(C)Cc1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)(C)C3)c2)c(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C29H37F3N6O2/c1-19(2)12-36(5)13-20-10-23(25(40)38(14-20)17-29(30,31)32)24(39)34-22-9-7-8-21(11-22)28(15-27(3,4)16-28)26-35-33-18-37(26)6/h7-11,14,18-19H,12-13,15-17H2,1-6H3,(H,34,39)
InChIKeyJFMUPWOWDARGOF-UHFFFAOYSA-N
XLogP4.99
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948544) is N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)CN(C)Cc1cc(C(=O)Nc2cccc(C3(c4nncn4C)CC(C)(C)C3)c2)c(=O)n(CC(F)(F)F)c1.
What is the InChIKey of N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is JFMUPWOWDARGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c1-19(2)12-36(5)13-20-10-23(25(40)38(14-20)17-29(30,31)32)24(39)34-22-9-7-8-21(11-22)28(15-27(3,4)16-28)26-35-33-18-37(26)6/h7-11,14,18-19H,12-13,15-17H2,1-6H3,(H,34,39).
What are the key properties of N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3,3-dimethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).