[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H19F3N6O2 — CID 90411922

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C21H19F3N6O2/c1-12-2-5-16(30-26-8-9-27-30)19(28-12)20(31)29-14-4-6-15(29)17(10-14)32-18-7-3-13(11-25-18)21(22,23)24/h2-3,5,7-9,11,14-15,17H,4,6,10H2,1H3/t14-,15+,17-/m1/s1
InChIKeyBKTMXCOTPLSRDZ-HLLBOEOZSA-N
MW444.42 g/mol
LogP3.21
Rot. Bonds4

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411922) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411922
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C21H19F3N6O2/c1-12-2-5-16(30-26-8-9-27-30)19(28-12)20(31)29-14-4-6-15(29)17(10-14)32-18-7-3-13(11-25-18)21(22,23)24/h2-3,5,7-9,11,14-15,17H,4,6,10H2,1H3/t14-,15+,17-/m1/s1
InChIKeyBKTMXCOTPLSRDZ-HLLBOEOZSA-N
XLogP3.21
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411922) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3CC[C@H]2[C@H](Oc2ccc(C(F)(F)F)cn2)C3)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is BKTMXCOTPLSRDZ-HLLBOEOZSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-12-2-5-16(30-26-8-9-27-30)19(28-12)20(31)29-14-4-6-15(29)17(10-14)32-18-7-3-13(11-25-18)21(22,23)24/h2-3,5,7-9,11,14-15,17H,4,6,10H2,1H3/t14-,15+,17-/m1/s1.
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 444.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).