ISDA: 6TW7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NZB

IUPAC Name: [(5-{4-fluoro-2-[2-(pyridin-3-yl)ethoxy]phenyl}-1H-indazol-3-yl)methyl]dimethylamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc(CCOc2ccccc2-c2ccc3n[nH]cc3c2)c1

InChI: InChI=1S/C20H17N3O/c1-2-6-20(24-11-9-15-4-3-10-21-13-15)18(5-1)16-7-8-19-17(12-16)14-22-23-19/h1-8,10,12-14H,9,11H2,(H,22,23)

InChI Key: JBLQMHBCATUHQN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H23 F N4 O

Molecular weight: 390.453

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[5-[4-fluoranyl-2-(2-pyridin-3-ylethoxy)phenyl]-2~{H}-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C23H23FN4O/c1-28(2)15-22-20-12-17(5-8-21(20)26-27-22)19-7-6-18(24)13-23(19)29-11-9-16-4-3-10-25-14-16/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,26,27)
InChIKey	InChI	1.03	RNWBRNZKOWMEPZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4cccnc4
SMILES	CACTVS	3.385	CN(C)Cc1[nH]nc2ccc(cc12)c3ccc(F)cc3OCCc4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)Cc1c2cc(ccc2n[nH]1)c3ccc(cc3OCCc4cccnc4)F
SMILES	OpenEye OEToolkits	2.0.7	CN(C)Cc1c2cc(ccc2n[nH]1)c3ccc(cc3OCCc4cccnc4)F

Chemical Database Mapping

Database	Reference ID
PubChem	145754851
SureChEMBL	SCHEMBL22364492