ISDA: 9Q8V

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I4G

IUPAC Name: 3-ethoxy-~{N}-methyl-~{N}-[(1~{R})-1-(4-methyl-1~{H}-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cncc2cn[nH]c12)c1ccc(-c2nccs2)cc1

InChI: InChI=1S/C17H13N5OS/c23-16(11-1-3-12(4-2-11)17-19-5-6-24-17)20-9-13-7-18-8-14-10-21-22-15(13)14/h1-8,10H,9H2,(H,20,23)(H,21,22)

InChI Key: GYPPVYPZWLAVHF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H25 N5 O2 S

Molecular weight: 435.542

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 11

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-ethoxy-~{N}-methyl-~{N}-[(1~{R})-1-(4-methyl-1~{H}-pyrazolo[4,3-c]pyridin-7-yl)ethyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H25N5O2S/c1-6-30-20-9-16(7-8-17(20)22-26-13(2)12-31-22)23(29)28(5)15(4)19-10-24-14(3)18-11-25-27-21(18)19/h7-12,15H,6H2,1-5H3,(H,25,27)/t15-/m1/s1
InChIKey	InChI	1.06	MFSJYCVXQNOKQW-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(ccc1c2scc(C)n2)C(=O)N(C)[C@H](C)c3cnc(C)c4cn[nH]c34
SMILES	CACTVS	3.385	CCOc1cc(ccc1c2scc(C)n2)C(=O)N(C)[CH](C)c3cnc(C)c4cn[nH]c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cc(ccc1c2nc(cs2)C)C(=O)N(C)[C@H](C)c3cnc(c4c3[nH]nc4)C
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc(ccc1c2nc(cs2)C)C(=O)N(C)C(C)c3cnc(c4c3[nH]nc4)C