Chemical ID: 5161711

c1ccnc(c1)CNC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4
Chemical ID:
5161711
Name [?]:
3-(2-furyl)-N-(2-pyridylmethyl)-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-8-carboxamide
SMILES [?]:
c1ccnc(c1)CNC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4
InChi [?]:
InChI=1/C18H12F3N5O2/c19-18(20,21)15-8-12(14-5-3-7-28-14)24-16-9-13(25-26(15)16)17(27)23-10-11-4-1-2-6-22-11/h1-9H,10H2,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,26,6,25,3,27,16,12,7,5,15,11,24,17,13,9,20,21,22,23,4,8,14,19,18,10,28/E:(19,20,21)/rA:28nCCCNCCCNCOCCCNCCCNNCFFFCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;d12;s13;d14;s15;d16;s13s17;d11s18;s17;s20;s20;s20;s15;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H12F3N5O2
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.218
Area:578.023
Solvation:-4.23256
Coulombic:-64.1403
Bond Count [?]
All:31
Single:21
Double:10
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:387.316
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:1.67
LogP (Chemaxon):2.51

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue