Chemical ID: 5769454

c1cc(ccc1c2c(c[nH]n2)C3c4c(n[nH]c4OC(=C3C#N)N)c5ccncc5)F
Chemical ID:
5769454
Name [?]:
4-amino-2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-9-(4-pyridyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
c1cc(ccc1c2c(c[nH]n2)C3c4c(n[nH]c4OC(=C3C#N)N)c5ccncc5)F
InChi [?]:
InChI=1/C21H14FN7O/c22-13-3-1-11(2-4-13)18-15(10-26-27-18)16-14(9-23)20(24)30-21-17(16)19(28-29-21)12-5-7-25-8-6-12/h1-8,10,16H,24H2,(H,26,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,25,29,26,28,21,9,6,24,3,20,8,12,13,7,14,19,17,30,22,23,27,10,11,15,16,18/E:(1,2)(3,4)(5,6)(7,8)/rA:30cCCCCCCCCCNNCCCNNCOCCCNNCCCNCCF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s8;s12;s13;d14;s15;d13s16;s17;s18;s12d19;s20;t21;s19;s14;s24;d25;s26;d27;d24s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14FN7O
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:7.6965
Area:532.871
Solvation:-5.62527
Coulombic:-53.1782
Bond Count [?]
All:34
Single:22
Double:11
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:399.381
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:3.78
LogP (Chemaxon):2.83

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Descriptor Annotations

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