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Chemical ID: 5883227
Chemical ID:
5883227
Name [?]:
2-[(3-fluorophenyl)carbamoyl-isobutyl-amino]-N-[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)Nc3cccc(c3)F
InChi [?]:
InChI=1/C27H34FN5O3/c1-18(2)16-32(26(35)29-20-9-7-8-19(28)14-20)17-25(34)30-24-15-23(27(3,4)5)31-33(24)21-10-12-22(36-6)13-11-21/h7-15,18H,16-17H2,1-6H3,(H,29,35)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,3,24,25,26,22,32,33,31,16,20,17,19,35,11,4,6,2,34,30,15,18,12,10,7,27,23,36,29,9,13,5,14,8,28,21/E:(1,2)(3,4,5)(10,11)(12,13)/rA:36nCCCCNCCONCCCNNCCCCCCOCCCCCCONCCCCCCF/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s12;s23;s23;s23;s5;d27;s27;s29;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34FN5O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9798 |
Area: | 758.042 |
Solvation: | -5.9713 |
Coulombic: | -67.1686 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.589 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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