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Chemical ID: 7212505
Chemical ID:
7212505
Name [?]:
2-[4-bromo-3-(difluoromethyl)-5-methyl-pyrazol-1-yl]-N-[1-methyl-2-(4-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-ethyl]-acetamide
SMILES [?]:
Cc1c(c(nn1CC(=O)NC(C)C[NH+]2CCC(CC2)C)C(F)F)Br
InChi [?]:
InChI=1/C16H25BrF2N4O/c1-10-4-6-22(7-5-10)8-11(2)20-13(24)9-23-12(3)14(17)15(21-23)16(18)19/h10-11,16H,4-9H2,1-3H3,(H,20,24)/p+1
InChi Info:
AuxInfo=1/1/N:20,12,1,16,18,15,19,13,7,17,11,2,8,3,4,21,24,22,23,10,5,14,6,9/E:(4,5)(6,7)(18,19)/rA:24cCCCCNNCCONCCCN+CCCCCCCFFBr/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s11;s13;s14;s15;s16;s17;s14s18;s17;s4;s21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H26BrF2N4O+ |
All Atoms: | 50 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.8918 |
Area: | 553.668 |
Solvation: | -34.7335 |
Coulombic: | -4.06422 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.305 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.93 |
LogP (Chemaxon): | 1.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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