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Chemical ID: 5982352
Chemical ID:
5982352
Name [?]:
1-[1-[2-(4-fluorophenyl)-5-(4-methoxyphenyl)-pyrazol-3-yl]carbonyl-4-piperidyl]-3H-benzoimidazol-2-one
SMILES [?]:
COc1ccc(cc1)c2cc(n(n2)c3ccc(cc3)F)C(=O)N4CCC(CC4)n5c6ccccc6[nH]c5=O
InChi [?]:
InChI=1/C29H26FN5O3/c1-38-23-12-6-19(7-13-23)25-18-27(35(32-25)22-10-8-20(30)9-11-22)28(36)33-16-14-21(15-17-33)34-26-5-3-2-4-24(26)31-29(34)37/h2-13,18,21H,14-17H2,1H3,(H,31,37)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,31,5,7,16,18,15,19,4,8,25,27,24,28,10,6,17,26,14,3,35,9,30,11,21,37,20,36,13,23,29,12,22,38,2/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:38nCOCCCCCCCCCNNCCCCCCFCONCCCCCNCCCCCCNCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d9s12;s12;s14;d15;s16;d17;d14s18;s17;s11;d21;s21;s23;s24;s25;s26;s23s27;s26;s29;s30;d31;s32;d33;d30s34;s35;s29s36;d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26FN5O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2417 |
Area: | 731.267 |
Solvation: | -6.03996 |
Coulombic: | -64.0204 |
Bond Count [?]
All: | 43 |
Single: | 30 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 511.547 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.59 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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