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Chemical ID: 7164995

Cc1c(c(n(n1)C)C)C2c3c(nn(c3OC(=C2C#N)N)c4ccccc4)C(C(F)(F)F)(F)F

Chemical ID:

7164995

Name [?]:

4-amino-9-(1,1,2,2,2-pentafluoroethyl)-7-phenyl-2-(1,3,5-trimethylpyrazol-4-yl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile

SMILES [?]:

Cc1c(c(n(n1)C)C)C2c3c(nn(c3OC(=C2C#N)N)c4ccccc4)C(C(F)(F)F)(F)F

InChi [?]:

InChI=1/C21H17F5N6O/c1-10-14(11(2)31(3)29-10)15-13(9-27)18(28)33-19-16(15)17(20(22,23)21(24,25)26)30-32(19)12-7-5-4-6-8-12/h4-8,15H,28H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,8,7,24,23,25,22,26,18,2,4,21,17,3,9,10,11,16,14,27,28,32,33,29,30,31,19,20,6,12,5,13,15/E:(5,6)(7,8)(22,23)(24,25,26)/rA:33cCCCCNNCCCCCNNCOCCCNNCCCCCCCCFFFFF/rB:s1;s2;d3;s4;d2s5;s5;s4;s3;s9;s10;d11;s12;d10s13;s14;s15;s9d16;s17;t18;s16;s13;s21;d22;s23;d24;d21s25;s11;s27;s28;s28;s28;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇F₅N₆O
All Atoms:	50
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	9.83708
Area:	583.078
Solvation:	-4.73988
Coulombic:	-65.2565

Bond Count [?]

All:	36
Single:	27
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	464.392
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.44
LogP (Chemaxon):	3.71

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value