[2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H22F3N5O2 — CID 141490168

IUPAC[2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cc(-c2ccccc2C(=O)N2C3CCC2C(COc2nccc(C(F)(F)F)n2)C3)n[nH]1
InChIInChI=1S/C23H22F3N5O2/c1-13-10-18(30-29-13)16-4-2-3-5-17(16)21(32)31-15-6-7-19(31)14(11-15)12-33-22-27-9-8-20(28-22)23(24,25)26/h2-5,8-10,14-15,19H,6-7,11-12H2,1H3,(H,29,30)
InChIKeyKGTMVKWLPHIROU-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.27
Rot. Bonds5

About [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 141490168) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID141490168
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name[2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1cc(-c2ccccc2C(=O)N2C3CCC2C(COc2nccc(C(F)(F)F)n2)C3)n[nH]1
InChIInChI=1S/C23H22F3N5O2/c1-13-10-18(30-29-13)16-4-2-3-5-17(16)21(32)31-15-6-7-19(31)14(11-15)12-33-22-27-9-8-20(28-22)23(24,25)26/h2-5,8-10,14-15,19H,6-7,11-12H2,1H3,(H,29,30)
InChIKeyKGTMVKWLPHIROU-UHFFFAOYSA-N
XLogP4.27
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 141490168) is [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1cc(-c2ccccc2C(=O)N2C3CCC2C(COc2nccc(C(F)(F)F)n2)C3)n[nH]1.
What is the InChIKey of [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is KGTMVKWLPHIROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-13-10-18(30-29-13)16-4-2-3-5-17(16)21(32)31-15-6-7-19(31)14(11-15)12-33-22-27-9-8-20(28-22)23(24,25)26/h2-5,8-10,14-15,19H,6-7,11-12H2,1H3,(H,29,30).
What are the key properties of [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-1H-pyrazol-3-yl)phenyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 141490168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).