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

C30H39F3N6O2 — CID 170948583

IUPACN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)C1CCCN(Cc2cc(C(=O)Nc3cccc(C(C)(C)Cc4nncn4C)c3)c(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C30H39F3N6O2/c1-20(2)22-8-7-11-38(17-22)15-21-12-25(28(41)39(16-21)18-30(31,32)33)27(40)35-24-10-6-9-23(13-24)29(3,4)14-26-36-34-19-37(26)5/h6,9-10,12-13,16,19-20,22H,7-8,11,14-15,17-18H2,1-5H3,(H,35,40)
InChIKeyUKEGBQRQQXKLLA-UHFFFAOYSA-N
MW572.68 g/mol
LogP5.18
Rot. Bonds9

About N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-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]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (PubChem CID 170948583) has the molecular formula C30H39F3N6O2 and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-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]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
PubChem CID170948583
Molecular FormulaC30H39F3N6O2
Molecular Weight572.68 g/mol
Exact Mass572.31
IUPAC NameN-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
SMILESCC(C)C1CCCN(Cc2cc(C(=O)Nc3cccc(C(C)(C)Cc4nncn4C)c3)c(=O)n(CC(F)(F)F)c2)C1
InChIInChI=1S/C30H39F3N6O2/c1-20(2)22-8-7-11-38(17-22)15-21-12-25(28(41)39(16-21)18-30(31,32)33)27(40)35-24-10-6-9-23(13-24)29(3,4)14-26-36-34-19-37(26)5/h6,9-10,12-13,16,19-20,22H,7-8,11,14-15,17-18H2,1-5H3,(H,35,40)
InChIKeyUKEGBQRQQXKLLA-UHFFFAOYSA-N
XLogP5.18
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 55.18
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]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-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]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide (CID 170948583) is N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-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]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-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]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is CC(C)C1CCCN(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]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide?
The InChIKey is UKEGBQRQQXKLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N6O2/c1-20(2)22-8-7-11-38(17-22)15-21-12-25(28(41)39(16-21)18-30(31,32)33)27(40)35-24-10-6-9-23(13-24)29(3,4)14-26-36-34-19-37(26)5/h6,9-10,12-13,16,19-20,22H,7-8,11,14-15,17-18H2,1-5H3,(H,35,40).
What are the key properties of N-[3-[2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-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]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide has a molecular weight of 572.68 g/mol, XLogP of 5.18, 9 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]-2-oxo-5-[(3-propan-2-ylpiperidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170948583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).