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Chemical ID: 5884183

Cc1ccc(c(c1)C)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)c3ccccc3F

Chemical ID:

5884183

Name [?]:

N-[[2-(2,4-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-2-fluoro-N-(2-methoxyethyl)benzamide

SMILES [?]:

Cc1ccc(c(c1)C)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)c3ccccc3F

InChi [?]:

InChI=1/C27H33FN4O3/c1-18-11-12-22(19(2)15-18)32-24(16-23(30-32)27(3,4)5)29-25(33)17-31(13-14-35-6)26(34)20-9-7-8-10-21(20)28/h7-12,15-16H,13-14,17H2,1-6H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,8,15,16,17,26,31,32,30,33,3,4,23,24,7,11,21,2,6,29,34,5,12,10,19,27,14,35,18,13,22,9,20,28,25/E:(3,4,5)/rA:35nCCCCCCCCNCCCNCCCCNCOCNCCOCCOCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;s14;s14;s10;s18;d19;s19;s21;s22;s23;s24;s25;s22;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃FN₄O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6977
Area:	730.987
Solvation:	-7.57698
Coulombic:	-53.2071

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	480.574
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.46
LogP (Chemaxon):	5.11

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