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Chemical ID: 5885584

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)Nc3ccc(cc3F)F

Chemical ID:

5885584

Name [?]:

2-[(2,4-difluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide

SMILES [?]:

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCCOC)C(=O)Nc3ccc(cc3F)F

InChi [?]:

InChI=1/C27H33F2N5O3/c1-18-9-6-7-10-22(18)34-24(16-23(32-34)27(2,3)4)31-25(35)17-33(13-8-14-37-5)26(36)30-21-12-11-19(28)15-20(21)29/h6-7,9-12,15-16H,8,13-14,17H2,1-5H3,(H,30,36)(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,14,15,16,26,4,5,23,3,6,32,31,22,24,34,10,20,2,33,35,30,7,11,9,18,27,13,37,36,29,17,12,21,8,19,28,25/E:(2,3,4)/rA:37nCCCCCCCNCCCNCCCCNCOCNCCCOCCONCCCCCCFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s25;s21;d27;s27;s29;s30;d31;s32;d33;d30s34;s35;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃F₂N₅O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6191
Area:	776.592
Solvation:	-6.79574
Coulombic:	-70.8533

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	513.58
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.04
LogP (Chemaxon):	4.58

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