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Chemical ID: 5884237
Chemical ID:
5884237
Name [?]:
N-[[2-(2,4-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-2-fluoro-N-(3-methoxypropyl)benzamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C28H35FN4O3/c1-19-12-13-23(20(2)16-19)33-25(17-24(31-33)28(3,4)5)30-26(34)18-32(14-9-15-36-6)27(35)21-10-7-8-11-22(21)29/h7-8,10-13,16-17H,9,14-15,18H2,1-6H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,8,15,16,17,27,32,33,24,31,34,3,4,23,25,7,11,21,2,6,30,35,5,12,10,19,28,14,36,18,13,22,9,20,29,26/E:(3,4,5)/rA:36nCCCCCCCCNCCCNCCCCNCOCNCCCOCCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;s14;s14;s10;s18;d19;s19;s21;s22;s23;s24;s25;s26;s22;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35FN4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2728 |
Area: | 768.32 |
Solvation: | -6.93524 |
Coulombic: | -54.2479 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.601 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.82 |
LogP (Chemaxon): | 5.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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