ISDA: 9QZH

A1JCD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCD

IUPAC Name: ~{N}-[3-fluoranyl-5-[4-[4-(methoxymethyl)piperidin-1-yl]carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C(Nc1cccc(-c2cc(C(=O)N3CCCCC3)co2)c1)N1CCCCC1

InChI: InChI=1S/C22H28N4O2/c23-22(26-12-5-2-6-13-26)24-19-9-7-8-17(14-19)20-15-18(16-28-20)21(27)25-10-3-1-4-11-25/h7-9,14-16H,1-6,10-13H2,(H2,23,24)

InChI Key: QBWGUTPGYASJBQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H37 F N4 O3

Molecular weight: 484.606

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-fluoranyl-5-[4-[4-(methoxymethyl)piperidin-1-yl]carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H37FN4O3/c1-18-23(25(33)31-9-5-19(6-10-31)17-34-4)16-24(35-18)20-13-21(28)15-22(14-20)30-26(29)32-11-7-27(2,3)8-12-32/h13-16,19H,5-12,17H2,1-4H3,(H2,29,30)
InChIKey	InChI	1.06	FRTOXJWLKVZXDT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCC1CCN(CC1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3
SMILES	CACTVS	3.385	COCC1CCN(CC1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/Nc1cc(cc(c1)F)c2cc(c(o2)C)C(=O)N3CCC(CC3)COC)\N4CCC(CC4)(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)c2cc(cc(c2)F)NC(=N)N3CCC(CC3)(C)C)C(=O)N4CCC(CC4)COC

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