2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane

C27H22ClF3N6 — CID 71200372

IUPAC2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccc(-c2ncc(N3CC4CC3CN4Cc3ccccn3)nc2-c2ccncc2Cl)cc1
InChIInChI=1S/C27H22ClF3N6/c28-23-12-32-10-8-22(23)26-25(17-4-6-18(7-5-17)27(29,30)31)34-13-24(35-26)37-16-20-11-21(37)15-36(20)14-19-3-1-2-9-33-19/h1-10,12-13,20-21H,11,14-16H2
InChIKeyMMODRXVGOHDXLT-UHFFFAOYSA-N
MW522.96 g/mol
LogP5.74
Rot. Bonds5

About 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane

2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 71200372) has the molecular formula C27H22ClF3N6 and a molecular weight of 522.96 g/mol. Its IUPAC name is 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
PubChem CID71200372
Molecular FormulaC27H22ClF3N6
Molecular Weight522.96 g/mol
Exact Mass522.15
IUPAC Name2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccc(-c2ncc(N3CC4CC3CN4Cc3ccccn3)nc2-c2ccncc2Cl)cc1
InChIInChI=1S/C27H22ClF3N6/c28-23-12-32-10-8-22(23)26-25(17-4-6-18(7-5-17)27(29,30)31)34-13-24(35-26)37-16-20-11-21(37)15-36(20)14-19-3-1-2-9-33-19/h1-10,12-13,20-21H,11,14-16H2
InChIKeyMMODRXVGOHDXLT-UHFFFAOYSA-N
XLogP5.74
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.96
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane (CID 71200372) is 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane is FC(F)(F)c1ccc(-c2ncc(N3CC4CC3CN4Cc3ccccn3)nc2-c2ccncc2Cl)cc1.
What is the InChIKey of 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is MMODRXVGOHDXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3N6/c28-23-12-32-10-8-22(23)26-25(17-4-6-18(7-5-17)27(29,30)31)34-13-24(35-26)37-16-20-11-21(37)15-36(20)14-19-3-1-2-9-33-19/h1-10,12-13,20-21H,11,14-16H2.
What are the key properties of 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane?
2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 522.96 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]-5-(pyridin-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 71200372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).