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

C28H35F3N6O2 — CID 170948592

IUPACN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESC[C@H]1CCCN(Cc2cc(C(=O)Nc3cccc(C(C)(C)Cc4nncn4C)c3)c(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C28H35F3N6O2/c1-19-7-6-10-36(14-19)15-20-11-23(26(39)37(16-20)17-28(29,30)31)25(38)33-22-9-5-8-21(12-22)27(2,3)13-24-34-32-18-35(24)4/h5,8-9,11-12,16,18-19H,6-7,10,13-15,17H2,1-4H3,(H,33,38)/t19-/m0/s1
InChIKeyPYLBLFLBPVAWNL-IBGZPJMESA-N
MW544.62 g/mol
LogP4.54
Rot. Bonds8

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

N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948592) has the molecular formula C28H35F3N6O2 and a molecular weight of 544.62 g/mol. Its IUPAC name is N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID170948592
Molecular FormulaC28H35F3N6O2
Molecular Weight544.62 g/mol
Exact Mass544.28
IUPAC NameN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESC[C@H]1CCCN(Cc2cc(C(=O)Nc3cccc(C(C)(C)Cc4nncn4C)c3)c(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C28H35F3N6O2/c1-19-7-6-10-36(14-19)15-20-11-23(26(39)37(16-20)17-28(29,30)31)25(38)33-22-9-5-8-21(12-22)27(2,3)13-24-34-32-18-35(24)4/h5,8-9,11-12,16,18-19H,6-7,10,13-15,17H2,1-4H3,(H,33,38)/t19-/m0/s1
InChIKeyPYLBLFLBPVAWNL-IBGZPJMESA-N
XLogP4.54
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948592) is N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is C[C@H]1CCCN(Cc2cc(C(=O)Nc3cccc(C(C)(C)Cc4nncn4C)c3)c(=O)n(CC(F)(F)F)c2)C1.
What is the InChIKey of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is PYLBLFLBPVAWNL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35F3N6O2/c1-19-7-6-10-36(14-19)15-20-11-23(26(39)37(16-20)17-28(29,30)31)25(38)33-22-9-5-8-21(12-22)27(2,3)13-24-34-32-18-35(24)4/h5,8-9,11-12,16,18-19H,6-7,10,13-15,17H2,1-4H3,(H,33,38)/t19-/m0/s1.
What are the key properties of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-5-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).