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Chemical ID: 7163365
Chemical ID:
7163365
Name [?]:
4-iodo-2-methyl-N-[[4-methyl-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-dien-7-yl]methyl]pyrazole-3-carboxamide
SMILES [?]:
CC1CC(n2c(c(cn2)CNC(=O)c3c(cnn3C)I)N1)C(F)(F)F
InChi [?]:
InChI=1/C14H16F3IN6O/c1-7-3-10(14(15,16)17)24-12(22-7)8(5-21-24)4-19-13(25)11-9(18)6-20-23(11)2/h5-7,10,22H,3-4H2,1-2H3,(H,19,25)
InChi Info:
AuxInfo=1/1/N:1,19,3,10,8,16,2,7,15,4,14,6,12,22,23,24,25,20,11,17,9,21,18,5,13/E:(15,16,17)/rA:25cCCCCNCCCNCNCOCCCNNCINCFFF/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s7;s10;s11;d12;s12;d14;s15;d16;s14s17;s18;s15;s2s6;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16F3IN6O |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.78185 |
Area: | 538.483 |
Solvation: | -4.68022 |
Coulombic: | -58.4602 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 468.216 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.41 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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