ChemDB: Chemical Search
Download
Chemical ID: 5882446
Chemical ID:
5882446
Name [?]:
2-fluoro-N-isobutyl-N-[[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C27H33FN4O3/c1-18(2)16-31(26(34)21-9-7-8-10-22(21)28)17-25(33)29-24-15-23(27(3,4)5)30-32(24)19-11-13-20(35-6)14-12-19/h7-15,18H,16-17H2,1-6H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,3,24,25,26,22,31,32,30,33,16,20,17,19,11,4,6,2,15,18,29,34,12,10,7,27,23,35,9,13,5,14,8,28,21/E:(1,2)(3,4,5)(11,12)(13,14)/rA:35nCCCCNCCONCCCNNCCCCCCOCCCCCCOCCCCCCF/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;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33FN4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6099 |
Area: | 724.399 |
Solvation: | -6.50005 |
Coulombic: | -53.8412 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 480.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.98 |
LogP (Chemaxon): | 5.3 |
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 |
---|