[2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

C22H23F2N7O2 — CID 90442556

IUPAC[2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2C3CCC2C(COc2nccc(C(C)(F)F)n2)C3)c(-n2nccn2)n1
InChIInChI=1S/C22H23F2N7O2/c1-13-3-5-16(19(28-13)31-26-9-10-27-31)20(32)30-15-4-6-17(30)14(11-15)12-33-21-25-8-7-18(29-21)22(2,23)24/h3,5,7-10,14-15,17H,4,6,11-12H2,1-2H3
InChIKeyNSPQFJJQGTWURU-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.94
Rot. Bonds6

About [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone

[2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (PubChem CID 90442556) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
PubChem CID90442556
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name[2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
SMILESCc1ccc(C(=O)N2C3CCC2C(COc2nccc(C(C)(F)F)n2)C3)c(-n2nccn2)n1
InChIInChI=1S/C22H23F2N7O2/c1-13-3-5-16(19(28-13)31-26-9-10-27-31)20(32)30-15-4-6-17(30)14(11-15)12-33-21-25-8-7-18(29-21)22(2,23)24/h3,5,7-10,14-15,17H,4,6,11-12H2,1-2H3
InChIKeyNSPQFJJQGTWURU-UHFFFAOYSA-N
XLogP2.94
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone with MolForge

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Related Compounds

[2-[(2-methylpyrazol-3-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 90412154
(2-ethoxy-6-methyl-3-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412757
[2-[(3,6-dimethylpyrazin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 90412085
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-(pyrimidin-4-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412989
[2-[(4,6-dimethylpyrimidin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 146697279
[2-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone;(3-fluoro-2-methoxyphenyl)-[2-[(5-fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[5-fluoro-2-(triazol-2-yl)phenyl]-[2-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 159761753
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-(quinoxalin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412705
[2-[(4,6-dimethylpyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]methanone
CID 141490176
[2-[(5-fluoropyrimidin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-3-(3-methyl-1,2-oxazol-5-yl)-2-pyridinyl]methanone
CID 90412468
(6-methyl-3-piperazin-1-yl-2-pyridinyl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412011
[(2R)-2-[(5-fluoro-2-pyridinyl)oxymethyl]-8-azabicyclo[3.2.1]octan-8-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 130318673
[3-fluoro-2-(triazol-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 146940178

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The IUPAC name of [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone (CID 90442556) is [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The canonical SMILES for [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is Cc1ccc(C(=O)N2C3CCC2C(COc2nccc(C(C)(F)F)n2)C3)c(-n2nccn2)n1.
What is the InChIKey of [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
The InChIKey is NSPQFJJQGTWURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-13-3-5-16(19(28-13)31-26-9-10-27-31)20(32)30-15-4-6-17(30)14(11-15)12-33-21-25-8-7-18(29-21)22(2,23)24/h3,5,7-10,14-15,17H,4,6,11-12H2,1-2H3.
What are the key properties of [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone?
[2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone has a molecular weight of 455.47 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 90442556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).