1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde

C20H18F3N7O — CID 90412501

IUPAC1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CN1C2CCC1(c1ccccc1-n1nccn1)C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)17-10-25-18(11-24-17)28-16-9-13-5-6-19(16,29(13)12-31)14-3-1-2-4-15(14)30-26-7-8-27-30/h1-4,7-8,10-13,16H,5-6,9H2,(H,25,28)
InChIKeyXOAIGVQRSCJUCN-UHFFFAOYSA-N
MW429.41 g/mol
LogP2.78
Rot. Bonds5

About 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde

1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde (PubChem CID 90412501) has the molecular formula C20H18F3N7O and a molecular weight of 429.41 g/mol. Its IUPAC name is 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde.

Molecular Properties

Compound Name1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
PubChem CID90412501
Molecular FormulaC20H18F3N7O
Molecular Weight429.41 g/mol
Exact Mass429.15
IUPAC Name1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CN1C2CCC1(c1ccccc1-n1nccn1)C(Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C20H18F3N7O/c21-20(22,23)17-10-25-18(11-24-17)28-16-9-13-5-6-19(16,29(13)12-31)14-3-1-2-4-15(14)30-26-7-8-27-30/h1-4,7-8,10-13,16H,5-6,9H2,(H,25,28)
InChIKeyXOAIGVQRSCJUCN-UHFFFAOYSA-N
XLogP2.78
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The IUPAC name of 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde (CID 90412501) is 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde.
What is the SMILES notation for 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The canonical SMILES for 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde is O=CN1C2CCC1(c1ccccc1-n1nccn1)C(Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The InChIKey is XOAIGVQRSCJUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O/c21-20(22,23)17-10-25-18(11-24-17)28-16-9-13-5-6-19(16,29(13)12-31)14-3-1-2-4-15(14)30-26-7-8-27-30/h1-4,7-8,10-13,16H,5-6,9H2,(H,25,28).
What are the key properties of 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde has a molecular weight of 429.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(triazol-2-yl)phenyl]-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde is sourced from PubChem (CID 90412501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).