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

C22H21F3N6O2 — CID 118939705

IUPAC[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(C(=O)N2C(C)C3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)n1
InChIInChI=1S/C22H21F3N6O2/c1-12-3-5-16(20(29-12)31-27-7-8-28-31)21(32)30-13(2)14-9-17(30)18(10-14)33-19-6-4-15(11-26-19)22(23,24)25/h3-8,11,13-14,17-18H,9-10H2,1-2H3/t13?,14?,17-,18+/m0/s1
InChIKeyIXCWYYHIFCEZRK-JOCCRWCTSA-N
MW458.44 g/mol
LogP3.46
Rot. Bonds4

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

[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939705) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID118939705
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1ccc(C(=O)N2C(C)C3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)n1
InChIInChI=1S/C22H21F3N6O2/c1-12-3-5-16(20(29-12)31-27-7-8-28-31)21(32)30-13(2)14-9-17(30)18(10-14)33-19-6-4-15(11-26-19)22(23,24)25/h3-8,11,13-14,17-18H,9-10H2,1-2H3/t13?,14?,17-,18+/m0/s1
InChIKeyIXCWYYHIFCEZRK-JOCCRWCTSA-N
XLogP3.46
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939705) is [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(C(=O)N2C(C)C3C[C@@H](Oc4ccc(C(F)(F)F)cn4)[C@@H]2C3)c(-n2nccn2)n1.
What is the InChIKey of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is IXCWYYHIFCEZRK-JOCCRWCTSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-12-3-5-16(20(29-12)31-27-7-8-28-31)21(32)30-13(2)14-9-17(30)18(10-14)33-19-6-4-15(11-26-19)22(23,24)25/h3-8,11,13-14,17-18H,9-10H2,1-2H3/t13?,14?,17-,18+/m0/s1.
What are the key properties of [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(triazol-2-yl)-3-pyridinyl]-[(1S,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).