ISDA: 5J7B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6GD

IUPAC Name: 6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(Nc3[nH]nc4ccccc34)ccnc2c1

InChI: InChI=1S/C16H12N4/c1-3-7-13-11(5-1)14(9-10-17-13)18-16-12-6-2-4-8-15(12)19-20-16/h1-10H,(H2,17,18,19,20)

InChI Key: KIFNPUQVESDJDL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 F N4 O2 S

Molecular weight: 398.454

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-(tert-butylsulfonyl)-N-(5-fluoro-2H-indazol-3-yl)quinolin-4-amine
OpenEye OEToolkits	2.0.4	6-~{tert}-butylsulfonyl-~{N}-(5-fluoranyl-2~{H}-indazol-3-yl)quinolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3cc(cc4c(Nc1c2c(nn1)ccc(F)c2)ccnc34)S(C(C)(C)C)(=O)=O
InChI	InChI	1.03	InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
InChIKey	InChI	1.03	XLOGLWKOHPIJLV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)[S](=O)(=O)c1ccc2nccc(Nc3[nH]nc4ccc(F)cc34)c2c1
SMILES	CACTVS	3.385	CC(C)(C)[S](=O)(=O)c1ccc2nccc(Nc3[nH]nc4ccc(F)cc34)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3c4cc(ccc4n[nH]3)F
SMILES	OpenEye OEToolkits	2.0.4	CC(C)(C)S(=O)(=O)c1ccc2c(c1)c(ccn2)Nc3c4cc(ccc4n[nH]3)F

Chemical Database Mapping