Chemical ID: 7212505

Cc1c(c(nn1CC(=O)NC(C)C[NH+]2CCC(CC2)C)C(F)F)Br
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

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