ISDA: 11CL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C8J

IUPAC Name: (2E)-N-{(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl}-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(/C=C/c1cccnc1)NCc1ccccc1

InChI: InChI=1S/C15H14N2O/c18-15(9-8-14-7-4-10-16-11-14)17-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,17,18)/b9-8+

InChI Key: LYSMOLAIHRQHIO-CMDGGOBGSA-N

Physiochemical Descriptor:

Formula: C21 H22 F5 N3 O3 S

Molecular weight: 491.475

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2E)-N-{(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl}-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide
OpenEye OEToolkits	3.1.0.0	(~{E})-~{N}-[(1~{R})-1-[3,5-bis(fluoranyl)-4-(methylsulfonylamino)phenyl]ethyl]-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCCc1nc(ccc1/C=C/C(=O)NC(C)c1cc(F)c(NS(C)(=O)=O)c(F)c1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1
InChIKey	InChI	1.06	UKGJZDSUJSPAJL-YPUOHESYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCc1nc(ccc1/C=C/C(=O)N[C@H](C)c2cc(F)c(N[S](C)(=O)=O)c(F)c2)C(F)(F)F
SMILES	CACTVS	3.385	CCCc1nc(ccc1C=CC(=O)N[CH](C)c2cc(F)c(N[S](C)(=O)=O)c(F)c2)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCCc1c(ccc(n1)C(F)(F)F)/C=C/C(=O)N[C@H](C)c2cc(c(c(c2)F)NS(=O)(=O)C)F
SMILES	OpenEye OEToolkits	3.1.0.0	CCCc1c(ccc(n1)C(F)(F)F)C=CC(=O)NC(C)c2cc(c(c(c2)F)NS(=O)(=O)C)F

Chemical Database Mapping