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

C27H33F3N6O2 — CID 170948570

IUPACN-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)CNCc1cc(C(=O)Nc2cccc(C(c3nncn3C)C3CCC3)c2)c(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C27H33F3N6O2/c1-17(2)12-31-13-18-10-22(26(38)36(14-18)15-27(28,29)30)25(37)33-21-9-5-8-20(11-21)23(19-6-4-7-19)24-34-32-16-35(24)3/h5,8-11,14,16-17,19,23,31H,4,6-7,12-13,15H2,1-3H3,(H,33,37)
InChIKeyBJXPPDLMOSVAFW-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.47
Rot. Bonds10

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

N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948570) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID170948570
Molecular FormulaC27H33F3N6O2
Molecular Weight530.60 g/mol
Exact Mass530.26
IUPAC NameN-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)CNCc1cc(C(=O)Nc2cccc(C(c3nncn3C)C3CCC3)c2)c(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C27H33F3N6O2/c1-17(2)12-31-13-18-10-22(26(38)36(14-18)15-27(28,29)30)25(37)33-21-9-5-8-20(11-21)23(19-6-4-7-19)24-34-32-16-35(24)3/h5,8-11,14,16-17,19,23,31H,4,6-7,12-13,15H2,1-3H3,(H,33,37)
InChIKeyBJXPPDLMOSVAFW-UHFFFAOYSA-N
XLogP4.47
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948570) is N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)CNCc1cc(C(=O)Nc2cccc(C(c3nncn3C)C3CCC3)c2)c(=O)n(CC(F)(F)F)c1.
What is the InChIKey of N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is BJXPPDLMOSVAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O2/c1-17(2)12-31-13-18-10-22(26(38)36(14-18)15-27(28,29)30)25(37)33-21-9-5-8-20(11-21)23(19-6-4-7-19)24-34-32-16-35(24)3/h5,8-11,14,16-17,19,23,31H,4,6-7,12-13,15H2,1-3H3,(H,33,37).
What are the key properties of N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-5-[(2-methylpropylamino)methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).