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Chemical ID: 5769454
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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