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Chemical ID: 5992546

c1cc(ccc1c2nnc(s2)NC(=O)C3CCCN3C(=O)Nc4ccc(cc4)C(F)(F)F)F

Chemical ID:

5992546

Name [?]:

N'-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N,N-dipyrrolidin-5-yl-pyrrolidine-1,2-dicarboxamide

SMILES [?]:

c1cc(ccc1c2nnc(s2)NC(=O)C3CCCN3C(=O)Nc4ccc(cc4)C(F)(F)F)F

InChi [?]:

InChI=1/C21H17F4N5O2S/c22-14-7-3-12(4-8-14)18-28-29-19(33-18)27-17(31)16-2-1-11-30(16)20(32)26-15-9-5-13(6-10-15)21(23,24)25/h3-10,16H,1-2,11H2,(H,26,32)(H,27,29,31)

InChi Info:

AuxInfo=1/1/N:17,16,1,5,25,27,2,4,24,28,18,6,26,3,23,15,13,7,10,20,29,33,30,31,32,22,12,8,9,19,14,21,11/E:(3,4)(5,6)(7,8)(9,10)(23,24,25)/rA:33cCCCCCCCNNCSNCOCCCCNCONCCCCCCCFFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;d13;s13;s15;s16;s17;s15s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;s29;s29;s29;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇F₄N₅O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6071
Area:	668.973
Solvation:	-6.1172
Coulombic:	-77.3513

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	479.452
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.68
LogP (Chemaxon):	4.43

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value