[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

C23H24F2N6O2 — CID 118880134

IUPAC[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(C(C)(F)F)cn2)C3)n1
InChIInChI=1S/C23H24F2N6O2/c1-14-3-6-19(31-27-9-10-28-31)21(29-14)22(32)30-17-5-7-18(30)15(11-17)13-33-20-8-4-16(12-26-20)23(2,24)25/h3-4,6,8-10,12,15,17-18H,5,7,11,13H2,1-2H3
InChIKeyYLSMGTXMUOFXFB-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.55
Rot. Bonds6

About [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone

[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 118880134) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID118880134
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(C(C)(F)F)cn2)C3)n1
InChIInChI=1S/C23H24F2N6O2/c1-14-3-6-19(31-27-9-10-28-31)21(29-14)22(32)30-17-5-7-18(30)15(11-17)13-33-20-8-4-16(12-26-20)23(2,24)25/h3-4,6,8-10,12,15,17-18H,5,7,11,13H2,1-2H3
InChIKeyYLSMGTXMUOFXFB-UHFFFAOYSA-N
XLogP3.55
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-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 [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone (CID 118880134) is [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2ccc(C(C)(F)F)cn2)C3)n1.
What is the InChIKey of [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is YLSMGTXMUOFXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-14-3-6-19(31-27-9-10-28-31)21(29-14)22(32)30-17-5-7-18(30)15(11-17)13-33-20-8-4-16(12-26-20)23(2,24)25/h3-4,6,8-10,12,15,17-18H,5,7,11,13H2,1-2H3.
What are the key properties of [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone?
[2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 454.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 118880134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).