ISDA: 6ZQZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QOQ

IUPAC Name: 5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(CN2CCC[C@H](c3ccnc4ncnn34)C2)ccn1

InChI: InChI=1S/C16H18N6/c1-2-14(15-5-8-18-16-19-12-20-22(15)16)11-21(9-1)10-13-3-6-17-7-4-13/h3-8,12,14H,1-2,9-11H2/t14-/m0/s1

InChI Key: FOXYDKBZHHMQMU-AWEZNQCLSA-N

Physiochemical Descriptor:

Formula: C18 H19 Cl F2 N6

Molecular weight: 392.833

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[bis(fluoranyl)methyl]-7-[(3~{S})-1-[(2-chloranyl-6-methyl-pyridin-4-yl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1
InChIKey	InChI	1.03	MSZCFMHHPOAAQM-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(CN2CCC[C@@H](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
SMILES	CACTVS	3.385	Cc1cc(CN2CCC[CH](C2)c3cc(nc4ncnn34)C(F)F)cc(Cl)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(n1)Cl)CN2CCC[C@@H](C2)c3cc(nc4n3ncn4)C(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(n1)Cl)CN2CCCC(C2)c3cc(nc4n3ncn4)C(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	155804505