[2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C21H19F3N6O — CID 90411577

IUPAC[2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C2CCC1C(Nc1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)18-6-3-7-19(28-18)27-15-12-13-8-9-17(15)29(13)20(31)14-4-1-2-5-16(14)30-25-10-11-26-30/h1-7,10-11,13,15,17H,8-9,12H2,(H,27,28)
InChIKeyNWQBYDPAINSJCL-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.54
Rot. Bonds4

About [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411577) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411577
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name[2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-n1nccn1)N1C2CCC1C(Nc1cccc(C(F)(F)F)n1)C2
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)18-6-3-7-19(28-18)27-15-12-13-8-9-17(15)29(13)20(31)14-4-1-2-5-16(14)30-25-10-11-26-30/h1-7,10-11,13,15,17H,8-9,12H2,(H,27,28)
InChIKeyNWQBYDPAINSJCL-UHFFFAOYSA-N
XLogP3.54
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 90412279
(2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118882389
isoquinolin-4-yl-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445409
[3-methyl-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118939614
[2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90442545
[2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[5-(trifluoromethyl)pyrimidin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412129
[3-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412280
(3-fluoro-2-pyridin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90445433
[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[(1S,2R,4R)-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 118867981
[2-[(4,6-dimethylpyrimidin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 118882375
[(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 90412060
[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-ethoxy-6-methyl-2-pyridinyl)methanone;[2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-(3-fluoro-2-methoxyphenyl)methanone;[2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 158116513

Frequently Asked Questions

What is the IUPAC name of [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411577) is [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccccc1-n1nccn1)N1C2CCC1C(Nc1cccc(C(F)(F)F)n1)C2.
What is the InChIKey of [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is NWQBYDPAINSJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c22-21(23,24)18-6-3-7-19(28-18)27-15-12-13-8-9-17(15)29(13)20(31)14-4-1-2-5-16(14)30-25-10-11-26-30/h1-7,10-11,13,15,17H,8-9,12H2,(H,27,28).
What are the key properties of [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 428.42 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).