ISDA: 3N3G

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 93N

IUPAC Name: 6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(OCCCN3CCNCC3)cc2)nc1

InChI: InChI=1S/C18H23N3O/c1-2-9-20-18(4-1)16-5-7-17(8-6-16)22-15-3-12-21-13-10-19-11-14-21/h1-2,4-9,19H,3,10-15H2

InChI Key: XWBFYIBHPNHFFB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H23 F3 N4 O

Molecular weight: 404.429

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}pyridine-2-carbonitrile
OpenEye OEToolkits	1.7.0	6-[4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl]pyridine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1nc(ccc1)c3ccc(OCCCN2CCN(CC2)C)c(c3)C(F)(F)F
SMILES_CANONICAL	CACTVS	3.370	CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1
SMILES	CACTVS	3.370	CN1CCN(CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N)CC1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N
SMILES	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)CCCOc2ccc(cc2C(F)(F)F)c3cccc(n3)C#N
InChI	InChI	1.03	InChI=1S/C21H23F3N4O/c1-27-9-11-28(12-10-27)8-3-13-29-20-7-6-16(14-18(20)21(22,23)24)19-5-2-4-17(15-25)26-19/h2,4-7,14H,3,8-13H2,1H3
InChIKey	InChI	1.03	CWICZCHZPOSFKO-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	46238539
ZINC	ZINC000058602953