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

C34H38F3N7O3 — CID 156736315

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)nc3C#N)C[C@@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIInChI=1S/C34H38F3N7O3/c1-3-22-18-23(47-29-9-10-30(34(35,36)37)40-26(29)19-38)13-17-44(22)28-8-7-25(24-6-5-14-39-33(24)46-4-2)41-31(28)32(45)42-27-20-43-15-11-21(27)12-16-43/h5-10,14,21-23,27H,3-4,11-13,15-18,20H2,1-2H3,(H,42,45)/t22-,23-,27+/m0/s1
InChIKeyFUUTUHNUKUNBAT-VMODYCNZSA-N
MW649.72 g/mol
LogP5.48
Rot. Bonds9

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

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide (PubChem CID 156736315) has the molecular formula C34H38F3N7O3 and a molecular weight of 649.72 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
PubChem CID156736315
Molecular FormulaC34H38F3N7O3
Molecular Weight649.72 g/mol
Exact Mass649.30
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)nc3C#N)C[C@@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIInChI=1S/C34H38F3N7O3/c1-3-22-18-23(47-29-9-10-30(34(35,36)37)40-26(29)19-38)13-17-44(22)28-8-7-25(24-6-5-14-39-33(24)46-4-2)41-31(28)32(45)42-27-20-43-15-11-21(27)12-16-43/h5-10,14,21-23,27H,3-4,11-13,15-18,20H2,1-2H3,(H,42,45)/t22-,23-,27+/m0/s1
InChIKeyFUUTUHNUKUNBAT-VMODYCNZSA-N
XLogP5.48
TPSA116.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-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-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide (CID 156736315) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-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-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-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-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CC[C@H](Oc3ccc(C(F)(F)F)nc3C#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-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?
The InChIKey is FUUTUHNUKUNBAT-VMODYCNZSA-N. The full InChI is InChI=1S/C34H38F3N7O3/c1-3-22-18-23(47-29-9-10-30(34(35,36)37)40-26(29)19-38)13-17-44(22)28-8-7-25(24-6-5-14-39-33(24)46-4-2)41-31(28)32(45)42-27-20-43-15-11-21(27)12-16-43/h5-10,14,21-23,27H,3-4,11-13,15-18,20H2,1-2H3,(H,42,45)/t22-,23-,27+/m0/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide has a molecular weight of 649.72 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[(2S,4S)-4-[[2-cyano-6-(trifluoromethyl)-3-pyridinyl]oxy]-2-ethylpiperidin-1-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 156736315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).