ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5806824

CCOc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4c[nH]nc4c5ccc(cc5)F)C#N)N

Chemical ID:

5806824

Name [?]:

4-amino-9-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile

SMILES [?]:

CCOc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4c[nH]nc4c5ccc(cc5)F)C#N)N

InChi [?]:

InChI=1/C24H19FN6O2/c1-2-32-16-9-5-14(6-10-16)22-20-19(17(11-26)23(27)33-24(20)31-30-22)18-12-28-29-21(18)13-3-7-15(25)8-4-13/h3-10,12,19H,2,27H2,1H3,(H,28,29)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,2,25,29,6,8,26,28,5,9,31,20,24,7,27,4,17,19,18,11,23,10,16,12,30,32,33,21,22,14,13,3,15/E:(3,4)(5,6)(7,8)(9,10)/rA:33cCCOCCCCCCCCCNNOCCCCCNNCCCCCCCFCNN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d10s13;s12;s15;d16;s11s17;s18;d19;s20;s21;s19d22;s23;s24;d25;s26;d27;d24s28;s27;s17;t31;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉FN₆O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	8.78252
Area:	596.011
Solvation:	-6.11776
Coulombic:	-57.249

Bond Count [?]

All:	37
Single:	25
Double:	11
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	442.445
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.38
LogP (Chemaxon):	4.23

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value