(3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H19F4N5O — CID 153138004

IUPAC(3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H19F4N5O/c24-18-3-1-2-17(21(18)13-6-7-30-31-10-13)22(33)32-16-4-5-19(32)14(9-16)8-15-11-29-20(12-28-15)23(25,26)27/h1-3,6-7,10-12,14,16,19H,4-5,8-9H2
InChIKeyVYBCUWGXANFPAA-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.33
Rot. Bonds4

About (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

(3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 153138004) has the molecular formula C23H19F4N5O and a molecular weight of 457.43 g/mol. Its IUPAC name is (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID153138004
Molecular FormulaC23H19F4N5O
Molecular Weight457.43 g/mol
Exact Mass457.15
IUPAC Name(3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H19F4N5O/c24-18-3-1-2-17(21(18)13-6-7-30-31-10-13)22(33)32-16-4-5-19(32)14(9-16)8-15-11-29-20(12-28-15)23(25,26)27/h1-3,6-7,10-12,14,16,19H,4-5,8-9H2
InChIKeyVYBCUWGXANFPAA-UHFFFAOYSA-N
XLogP4.33
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 153138004) is (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ccnnc1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is VYBCUWGXANFPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O/c24-18-3-1-2-17(21(18)13-6-7-30-31-10-13)22(33)32-16-4-5-19(32)14(9-16)8-15-11-29-20(12-28-15)23(25,26)27/h1-3,6-7,10-12,14,16,19H,4-5,8-9H2.
What are the key properties of (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
(3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 457.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-2-pyridazin-4-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 153138004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).