[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C22H23F3N8O — CID 118939747

IUPAC[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCC[C@@H]1[C@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1nc(C)ccc1-n1nccn1
InChIInChI=1S/C22H23F3N8O/c1-3-15-13-8-14(31-19-11-26-18(10-27-19)22(23,24)25)17(9-13)32(15)21(34)20-16(5-4-12(2)30-20)33-28-6-7-29-33/h4-7,10-11,13-15,17H,3,8-9H2,1-2H3,(H,27,31)/t13-,14+,15+,17-/m0/s1
InChIKeyWUVKJIRSRUVSIB-HWMZRRJGSA-N
MW472.48 g/mol
LogP3.27
Rot. Bonds5

About [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 118939747) has the molecular formula C22H23F3N8O and a molecular weight of 472.48 g/mol. Its IUPAC name is [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID118939747
Molecular FormulaC22H23F3N8O
Molecular Weight472.48 g/mol
Exact Mass472.19
IUPAC Name[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCC[C@@H]1[C@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1nc(C)ccc1-n1nccn1
InChIInChI=1S/C22H23F3N8O/c1-3-15-13-8-14(31-19-11-26-18(10-27-19)22(23,24)25)17(9-13)32(15)21(34)20-16(5-4-12(2)30-20)33-28-6-7-29-33/h4-7,10-11,13-15,17H,3,8-9H2,1-2H3,(H,27,31)/t13-,14+,15+,17-/m0/s1
InChIKeyWUVKJIRSRUVSIB-HWMZRRJGSA-N
XLogP3.27
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 118939747) is [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is CC[C@@H]1[C@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1nc(C)ccc1-n1nccn1.
What is the InChIKey of [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is WUVKJIRSRUVSIB-HWMZRRJGSA-N. The full InChI is InChI=1S/C22H23F3N8O/c1-3-15-13-8-14(31-19-11-26-18(10-27-19)22(23,24)25)17(9-13)32(15)21(34)20-16(5-4-12(2)30-20)33-28-6-7-29-33/h4-7,10-11,13-15,17H,3,8-9H2,1-2H3,(H,27,31)/t13-,14+,15+,17-/m0/s1.
What are the key properties of [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 472.48 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,6R)-3-ethyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 118939747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).