Chemical ID: 4703867

c1c(cnc(c1Cl)N2CCN(CC2)c3c(cc4c(ncnc4n3)N)C#N)C(F)(F)F
Chemical ID:
4703867
Name [?]:
2-amino-8-[4-[3-chloro-5-(trifluoromethyl)-2-pyridyl]piperazin-1-yl]-3,5,7-triazabicyclo[4.4.0]deca-2,4,7,9,11-pentaene-9-carbonitrile
SMILES [?]:
c1c(cnc(c1Cl)N2CCN(CC2)c3c(cc4c(ncnc4n3)N)C#N)C(F)(F)F
InChi [?]:
InChI=1/C18H14ClF3N8/c19-13-6-11(18(20,21)22)8-25-17(13)30-3-1-29(2-4-30)16-10(7-23)5-12-14(24)26-9-27-15(12)28-16/h5-6,8-9H,1-4H2,(H2,24,26,27,28)
InChi Info:
AuxInfo=1/1/N:10,12,9,13,16,1,25,3,20,15,2,17,6,18,22,14,5,27,7,28,29,30,26,24,4,19,21,23,11,8/E:(1,2)(3,4)(20,21,22)/rA:30nCCCNCCClNCCNCCCCCCCNCNCNNCNCFFF/rB:s1;d2;s3;d4;d1s5;s6;s5;s8;s9;s10;s11;s8s12;s11;s14;d15;s16;s17;d18;s19;d20;d17s21;d14s22;s18;s15;t25;s2;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14ClF3N8
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.5914
Area:593.295
Solvation:-4.24101
Coulombic:-71.8362
Bond Count [?]
All:33
Single:24
Double:8
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:434.806
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.45
LogP (Chemaxon):3.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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