4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane

C17H18ClF3N4 — CID 145083641

IUPAC4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane
SMILESCC.FC(F)(F)c1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3)ccn1
InChIInChI=1S/C15H12ClF3N4.C2H6/c16-10-6-11-14(21-9-2-4-23(11)7-9)22-13(10)8-1-3-20-12(5-8)15(17,18)19;1-2/h1,3,5-6,9H,2,4,7H2,(H,21,22);1-2H3
InChIKeyZLCKKSDIUMABPW-UHFFFAOYSA-N
MW370.81 g/mol
LogP4.85
Rot. Bonds1

About 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane

4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane (PubChem CID 145083641) has the molecular formula C17H18ClF3N4 and a molecular weight of 370.81 g/mol. Its IUPAC name is 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane.

Molecular Properties

Compound Name4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane
PubChem CID145083641
Molecular FormulaC17H18ClF3N4
Molecular Weight370.81 g/mol
Exact Mass370.12
IUPAC Name4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane
SMILESCC.FC(F)(F)c1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3)ccn1
InChIInChI=1S/C15H12ClF3N4.C2H6/c16-10-6-11-14(21-9-2-4-23(11)7-9)22-13(10)8-1-3-20-12(5-8)15(17,18)19;1-2/h1,3,5-6,9H,2,4,7H2,(H,21,22);1-2H3
InChIKeyZLCKKSDIUMABPW-UHFFFAOYSA-N
XLogP4.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane with MolForge

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Related Compounds

Pyrazine-Pyridine Biheteroaryl 40
CID 5330369
Pyrazine-Pyridine Biheteroaryl 50
CID 5330378
Pyrazine-Pyridine Biheteroaryl 53
CID 5330381
Pyrazine-Pyridine Biheteroaryl 55
CID 5330383
Pyrazine-Pyridine Biheteroaryl 41
CID 5330389
Pyrazine-Pyridine Biheteroaryl 56
CID 5330390
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-7-(2-piperazin-1-ylpyridin-4-yl)-3,4-dihydro-2H-pyrido[2,3-b]pyrazine
CID 46871653
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)isobutyramide
CID 24857903
Pyrazine-Pyridine Biheteroaryl 51
CID 5330379
Arylpyrazole, 21
CID 44143421
Arylpyrazole, 29
CID 44143429
N-(1-(6-(3-chloropyridin-4-yl)-5-(4-(trifluoromethyl)phenyl)pyrazin-2-yl)piperidin-4-yl)propionamide
CID 44576717

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane?
The IUPAC name of 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane (CID 145083641) is 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane.
What is the SMILES notation for 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane?
The canonical SMILES for 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane is CC.FC(F)(F)c1cc(-c2nc3c(cc2Cl)N2CCC(C2)N3)ccn1.
What is the InChIKey of 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane?
The InChIKey is ZLCKKSDIUMABPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4.C2H6/c16-10-6-11-14(21-9-2-4-23(11)7-9)22-13(10)8-1-3-20-12(5-8)15(17,18)19;1-2/h1,3,5-6,9H,2,4,7H2,(H,21,22);1-2H3.
What are the key properties of 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane?
4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane has a molecular weight of 370.81 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(trifluoromethyl)-4-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;ethane is sourced from PubChem (CID 145083641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).