[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H18F5N5O — CID 147713853

IUPAC[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncc(F)cn1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H18F5N5O/c24-13-8-31-21(32-9-13)20-16(2-1-3-17(20)25)22(34)33-15-4-5-18(33)12(7-15)6-14-10-30-19(11-29-14)23(26,27)28/h1-3,8-12,15,18H,4-7H2
InChIKeyGVFXKECNRVUUGW-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.47
Rot. Bonds4

About [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 147713853) has the molecular formula C23H18F5N5O and a molecular weight of 475.42 g/mol. Its IUPAC name is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID147713853
Molecular FormulaC23H18F5N5O
Molecular Weight475.42 g/mol
Exact Mass475.14
IUPAC Name[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncc(F)cn1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H18F5N5O/c24-13-8-31-21(32-9-13)20-16(2-1-3-17(20)25)22(34)33-15-4-5-18(33)12(7-15)6-14-10-30-19(11-29-14)23(26,27)28/h1-3,8-12,15,18H,4-7H2
InChIKeyGVFXKECNRVUUGW-UHFFFAOYSA-N
XLogP4.47
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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7-[(2-Methylimidazol-1-yl)methyl]-2-[(4-methylpyridin-2-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 147713853) is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[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-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ncc(F)cn1)N1C2CCC1C(Cc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is GVFXKECNRVUUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O/c24-13-8-31-21(32-9-13)20-16(2-1-3-17(20)25)22(34)33-15-4-5-18(33)12(7-15)6-14-10-30-19(11-29-14)23(26,27)28/h1-3,8-12,15,18H,4-7H2.
What are the key properties of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 475.42 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 147713853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).