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Chemical ID: 7215373
Chemical ID:
7215373
Name [?]:
2-cyclopropyl-4-(difluoromethyl)-9-[2-(difluoromethyl)pyrazol-3-yl]carbonylamino-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
c1cnn(c1C(=O)Nc2c3c(cc(nc3sc2C(=O)N)C(F)F)C4CC4)C(F)F
InChi [?]:
InChI=1/C17H13F4N5O2S/c18-13(19)8-5-7(6-1-2-6)10-11(12(14(22)27)29-16(10)24-8)25-15(28)9-3-4-23-26(9)17(20)21/h3-6,13,17H,1-2H2,(H2,22,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:25,26,1,2,12,24,11,13,5,10,9,17,21,18,6,15,27,22,23,28,29,20,3,14,8,4,19,7,16/E:(1,2)(18,19)(20,21)/rA:29nCCNNCCONCCCCCNCSCCONCFFCCCCFF/rB:s1;d2;s3;d1s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;d9s16;s17;d18;s18;s13;s21;s21;s11;s24;s24s25;s4;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13F4N5O2S |
All Atoms: | 42 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.46646 |
Area: | 532.963 |
Solvation: | -5.85761 |
Coulombic: | -78.7995 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 427.377 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.89 |
LogP (Chemaxon): | 2.35 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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