ISDA: 9Z6D

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C13

IUPAC Name: N-(3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}[1,1'-biphenyl]-4-yl)prop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cccc(Nc3ncccn3)c2)cc1

InChI: InChI=1S/C16H13N3/c1-2-6-13(7-3-1)14-8-4-9-15(12-14)19-16-17-10-5-11-18-16/h1-12H,(H,17,18,19)

InChI Key: XXTRMKPPHSCAAD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H17 F3 N4 O

Molecular weight: 398.381

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}[1,1'-biphenyl]-4-yl)prop-2-enamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C=CC(=O)Nc1ccc(cc1)c1cc(cc(C)c1)Nc1nc(ccn1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C21H17F3N4O/c1-3-19(29)26-16-6-4-14(5-7-16)15-10-13(2)11-17(12-15)27-20-25-9-8-18(28-20)21(22,23)24/h3-12H,1H2,2H3,(H,26,29)(H,25,27,28)
InChIKey	InChI	1.06	KHHKNXQIEZWCSO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Nc2nccc(n2)C(F)(F)F)cc(c1)c3ccc(NC(=O)C=C)cc3
SMILES	CACTVS	3.385	Cc1cc(Nc2nccc(n2)C(F)(F)F)cc(c1)c3ccc(NC(=O)C=C)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1)Nc2nccc(n2)C(F)(F)F)c3ccc(cc3)NC(=O)C=C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(cc(c1)Nc2nccc(n2)C(F)(F)F)c3ccc(cc3)NC(=O)C=C