N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide

C32H41F3N6O3 — CID 146361308

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIInChI=1S/C32H41F3N6O3/c1-3-22-19-40(30(43)31(12-6-13-31)32(33,34)35)17-18-41(22)26-9-8-24(23-7-5-14-36-29(23)44-4-2)37-27(26)28(42)38-25-20-39-15-10-21(25)11-16-39/h5,7-9,14,21-22,25H,3-4,6,10-13,15-20H2,1-2H3,(H,38,42)/t22-,25-/m1/s1
InChIKeyAMPHELGGVNMYEX-RCZVLFRGSA-N
MW614.71 g/mol
LogP4.53
Rot. Bonds8

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 146361308) has the molecular formula C32H41F3N6O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID146361308
Molecular FormulaC32H41F3N6O3
Molecular Weight614.71 g/mol
Exact Mass614.32
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)C[C@H]2CC)c(C(=O)N[C@@H]2CN3CCC2CC3)n1
InChIInChI=1S/C32H41F3N6O3/c1-3-22-19-40(30(43)31(12-6-13-31)32(33,34)35)17-18-41(22)26-9-8-24(23-7-5-14-36-29(23)44-4-2)37-27(26)28(42)38-25-20-39-15-10-21(25)11-16-39/h5,7-9,14,21-22,25H,3-4,6,10-13,15-20H2,1-2H3,(H,38,42)/t22-,25-/m1/s1
InChIKeyAMPHELGGVNMYEX-RCZVLFRGSA-N
XLogP4.53
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]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]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide (CID 146361308) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)C3(C(F)(F)F)CCC3)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]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is AMPHELGGVNMYEX-RCZVLFRGSA-N. The full InChI is InChI=1S/C32H41F3N6O3/c1-3-22-19-40(30(43)31(12-6-13-31)32(33,34)35)17-18-41(22)26-9-8-24(23-7-5-14-36-29(23)44-4-2)37-27(26)28(42)38-25-20-39-15-10-21(25)11-16-39/h5,7-9,14,21-22,25H,3-4,6,10-13,15-20H2,1-2H3,(H,38,42)/t22-,25-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 614.71 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-ethyl-4-[1-(trifluoromethyl)cyclobutanecarbonyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146361308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).