N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide

C35H39F3N6O3 — CID 156736259

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 156736259) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
• PubChem CID: 156736259
• Molecular Formula: C35H39F3N6O3
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.30
• IUPAC Name: N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
• SMILES: CCOc1ncccc1-c1ccc(N2CC[C@@H](Oc3ccc(C(F)(F)F)cc3C#N)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
• InChI: InChI=1S/C35H39F3N6O3/c1-3-25-19-26(47-31-10-7-24(35(36,37)38)18-23(31)20-39)13-17-44(25)30-9-8-28(27-6-5-14-40-34(27)46-4-2)41-32(30)33(45)42-29-21-43-15-11-22(29)12-16-43/h5-10,14,18,22,25-26,29H,3-4,11-13,15-17,19,21H2,1-2H3,(H,42,45)/t25-,26-,29-/m1/s1
• InChIKey: DBJCQVDDNNNZRU-WWPJHQMMSA-N
• XLogP: 6.08
• TPSA: 103.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?

The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide (CID 156736259) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?

The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CC[C@@H](Oc3ccc(C(F)(F)F)cc3C#N)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1.

What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?

The InChIKey is DBJCQVDDNNNZRU-WWPJHQMMSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-3-25-19-26(47-31-10-7-24(35(36,37)38)18-23(31)20-39)13-17-44(25)30-9-8-28(27-6-5-14-40-34(27)46-4-2)41-32(30)33(45)42-29-21-43-15-11-22(29)12-16-43/h5-10,14,18,22,25-26,29H,3-4,11-13,15-17,19,21H2,1-2H3,(H,42,45)/t25-,26-,29-/m1/s1.

What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 648.73 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2R,4R)-4-[2-cyano-4-(trifluoromethyl)phenoxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 156736259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).